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Dissertations / Theses on the topic 'Molecular dynamics conformational analysis'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

Hyvönen, M. (Marja). "Molecular dynamics simulations on phospholipid membranes." Doctoral thesis, University of Oulu, 2001. http://urn.fi/urn:isbn:9514259432.

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Abstract Phospholipids are the main components of cell membranes, lipoproteins and other membrane structures in living organisms. Properties of lipid molecules are important to the overall behaviour and interactions of membranes. Furthermore, characteristics of the biological membranes act as important regulators of membrane functions. Molecular dynamics (MD) simulations were applied in this thesis to study properties of biological membranes. A certain degree of acyl chain polyunsaturation is essential for the proper functioning of membranes, but earlier MD simulations had not addressed

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2

Chen, Wei. "Molecular dynamics simulations of binding, unfolding, and global conformational changes of signaling and adhesion molecules." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/28118.

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Thesis (M. S.)--Mechanical Engineering, Georgia Institute of Technology, 2009.<br>Committee Chair: Zhu, Cheng; Committee Member: Harvey, Stephen; Committee Member: Hud, Nicholas; Committee Member: Zamir, Evan; Committee Member: Zhu, Ting.

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3

Atzori, Alessio. "Conformational analysis of peptides and proteins for drug design using molecular simulations." Thesis, University of Manchester, 2015. https://www.research.manchester.ac.uk/portal/en/theses/conformational-analysis-of-peptides-and-proteins-for-drug-design-using-molecular-simulations(050ba296-a4c4-4a5b-87bf-66d90f7ddc5a).html.

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The intrinsic plasticity of biological systems provides opportunities for rational design of selective and potent ligands. Increasingly, computational methods are being applied to predict biomolecular flexibility. However, the motions involved in these processes can be large and occur on time scales generally difficult to achieve with standard simulation methods. In order to overcome the intrinsic limitations of classical molecular dynamics, this Ph.D. project focuses on the application of advanced sampling computational techniques to capture the plasticity of diverse biological systems. The f

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4

Zhang, Wei. "Computational simulation of biological systems studies on protein folding and protein structure prediction /." Access to citation, abstract and download form provided by ProQuest Information and Learning Company; downloadable PDF file 2.84Mb, 184 p, 2005. http://wwwlib.umi.com/dissertations/fullcit/3181881.

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5

Hafner, Melanie Salome [Verfasser]. "Structural conformational analysis of molecular dynamics of a P-glycoprotein homology model and generated intermediate structures / Melanie Salome Hafner." Bonn : Universitäts- und Landesbibliothek Bonn, 2019. http://d-nb.info/119893316X/34.

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6

Tippel, Franziska [Verfasser], Johannes [Akademischer Betreuer] Buchner, Michael [Gutachter] Sattler, and Johannes [Gutachter] Buchner. "Mechanistic Analysis of Conformational Dynamics of the Molecular Chaperone Hsp90 / Franziska Tippel ; Gutachter: Michael Sattler, Johannes Buchner ; Betreuer: Johannes Buchner." München : Universitätsbibliothek der TU München, 2017. http://d-nb.info/1173898832/34.

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Tippel, Franziska Verfasser], Johannes [Akademischer Betreuer] [Buchner, Michael [Gutachter] Sattler, and Johannes [Gutachter] Buchner. "Mechanistic Analysis of Conformational Dynamics of the Molecular Chaperone Hsp90 / Franziska Tippel ; Gutachter: Michael Sattler, Johannes Buchner ; Betreuer: Johannes Buchner." München : Universitätsbibliothek der TU München, 2017. http://nbn-resolving.de/urn:nbn:de:bvb:91-diss-20170217-1341437-1-7.

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8

Alonso, Gil Santiago. "Conformational and mechanistic analyses of α- and β-glycosidase substrates by ab initio QM/MM methods". Doctoral thesis, Universitat de Barcelona, 2017. http://hdl.handle.net/10803/462805.

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Carbohydrates are one of the most important biochemical molecules due to their role as energetic resource for non-photosynthetic organisms, cell-cell recognition and adhesion, protection of cell membranes of bacteria and plants and ensure the proper functionality of several enzymes. Glycoproteins are important components of cell surfaces and the extracellular medium where molecular-cell interactions take place. Defects in the activity of glycoproteins are the cause of several human diseases, such as diabetes and lysosomal storage diseases. Glycoside hydrolases (GHs) are one of the most releva

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9

Posgai, Monica Therese. "Energetic and dynamic characterization of the IgA1:FcαRI interaction reveals long-range conformational changes in IgA1 upon receptor binding". University of Cincinnati / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1354043317.

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10

Bougueroua, Sana. "Caractérisation de structures explorées dans les simulations de dynamique moléculaire." Thesis, Université Paris-Saclay (ComUE), 2017. http://www.theses.fr/2017SACLV099/document.

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L’objectif de cette thèse est d’analyser et prédire les conformations d’un système moléculaire en combinant la théorie des graphes et la chimie computationnelle.Dans le cadre des simulations de dynamique moléculaire, une molécule peut avoir une ou plusieurs conformations au cours du temps. Dans les trajectoires de simulation de dynamique moléculaire, on peut avoir des trajectoires n’explorant qu’une seule conformation ou des trajectoires explorant plusieurs conformations, donc plusieurs transitions entre conformations sont observées. L’exploration de ces conformations dépend du temps de la sim

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11

Pham, Khoa Ngoc. "Conformational Dynamics and Stability Associated with Magnesium or Calcium Binding to DREAM in the Regulation of Interactions between DREAM and DNA or Presenilins." FIU Digital Commons, 2016. http://digitalcommons.fiu.edu/etd/2589.

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Downstream regulatory element antagonist modulator (DREAM) is involved in various interactions with targets both inside and outside of the nucleus. In the cytoplasm, DREAM interacts with the C-terminal fragments of presenilins to facilitate the production of β-amyloid plaques in Alzheimer’s disease. In the nucleus, Ca2+ free DREAM directly binds to specific downstream regulatory elements of prodynorphin/c-fos gene to repress the gene transcription in pain modulation. These interactions are regulated by Ca2+ and/or Mg2+ association at the EF-hands in DREAM. Therefore, understanding the conforma

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12

Sit, Kei Chun. "Investigation of the binding interactions between insulin and its receptor." Thesis, Queensland University of Technology, 2015. https://eprints.qut.edu.au/87276/1/Kei_Sit_Thesis.pdf.

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This project investigated the interactions between insulin and its receptor. A combination of computational and experimental investigations resulted in the identification of four residues in non-canonical sites that, when mutated, had detrimental effects on insulin binding. An increased understanding of the binding mechanism will aid future research into diseases involving the insulin receptor and its relatives and could potentially lead to new therapeutic avenues to combat these health related issues.

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13

Jaime, Rodríguez Juan Carlos. "Unveiling Heparin and Heparan Sulfate Conformations : a Journey into Paramagnetic NMR Analysis." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASF016.

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L'héparine (HP) et les héparane sulfates (HS) sont des polysaccharides sulfatés linéaires qui jouent divers rôles biologiques, notamment dans la croissance cellulaire, l'adhésion, la reconnaissance virale et la métastase du cancer. Leur variété moléculaire et leur motif de sulfatation contribuent à leur polyvalence biologique. Par ailleurs, leur flexibilité conformationnelle a été étudiée par des méthodes telles que la cristallographie aux rayons X et la RMN. Malgré des avancées, interpréter ces caractéristiques reste difficile, surtout pour de longs saccharides. Cette thèse propose l'utilisat

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14

Benabderrahmane, Mohammed. "Etude de la structure et la dynamique de Mcl-1 : application en cancérologie Binding mode of Pyridoclax to myeloid cell leukemia-1 (Mcl-1) revealed by nuclear magnetic resonance spectroscopy, docking and molecular dynamics approaches Insights into Mcl-1 Conformational States and Allosteric Inhibition Mechanism from Molecular Dynamics Simulations, Enhanced Sampling, and Pocket Crosstalk Analysis." Thesis, Normandie, 2020. http://www.theses.fr/2020NORMC426.

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Ce travail ayant pour objet l’étude de la structure et la dynamique de Mcl-1, une protéine anti-apoptotique d’intérêt en cancérologie, est scindé en trois parties.Une première étude concerne une caractérisation du mode d’interaction du Pyridoclax (un inhibiteur BH3-mimétique) avec Mcl-1 par des approches expérimentales (RMN) et théoriques (simulations de dynamique moléculaire). Une deuxième partie est consacrée à l’étude et à la caractérisation des espaces conformationnels de Mcl-1 et son mode d’inhibition allostérique. Le troisième volet de ce travail, traite d’une approche d’analyse, basée s

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15

Oliveira, Maria Weruska Pereira de. "Estudos conformacionais em compostos contendo íons lantanídeos." Universidade Federal da Paraíba, 2008. http://tede.biblioteca.ufpb.br:8080/handle/tede/7061.

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Made available in DSpace on 2015-05-14T13:21:13Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 1246890 bytes, checksum: d8de4e92a3d9c573a9ad39ccb546aa71 (MD5) Previous issue date: 2008-11-13<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES<br>Lanthanide macrocyclic complexes, especially containing Gd(III) ions, are largely used as contrast agents in the medical diagnostic technique named Magnetic Resonance Imaging (MRI). Theoretical investigation of these compounds by molecular modeling methods is an emerging research area today. In this work we have performed a

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16

Phillips, Jonathan James. "Conformational dynamics of the molecular chaperone HSP90." Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612814.

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17

Bruce, Neil John. "Investigating protein conformational change via molecular dynamics simulation." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/investigating-protein-conformational-change-via-molecular-dynamics-simulation(17145939-f643-4b23-bbb9-029cf5489c15).html.

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Accumulation and aggregation of the 42-residue amyloid-[beta] (A[beta]) protein fragment, which originates from the cleavage of amyloid precursor protein by beta and gamma secretase, correlates with the pathology of Alzheimer's disease (AD). Possible therapies for AD include peptides based on the A[beta] sequence, and recently identified small molecular weight compounds designed to mimic these, that interfere with the aggregation of A[beta] and prevent its toxic effects on neuronal cells in culture. Here, we use molecular dynamics simulations to compare the mode of interaction of an active (LP

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18

Barton, Nicholas Paul. "Investigating the conformational flexibility of calmodulin." Thesis, University of York, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.274501.

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19

Bossa, Cecilia. "Conformational fluctuations in proteins. A molecular dynamics based study." Doctoral thesis, La Sapienza, 2005. http://hdl.handle.net/11573/916821.

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20

Ma, Ning. "On the Conformational Dynamics of DNA: A Perspective from Molecular Dynamics Simulations." Scholar Commons, 2017. http://scholarcommons.usf.edu/etd/6729.

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The main focus of my dissertation is on the conformational motion of DNA, studied by applying tools from the computational chemistry field. In addition, studies of relative α- and 310 helical stabilities in peptides/mini-proteins, and a molecular flooding study of the retinoid X-receptor as part of a continuing drug design effort are presented. In molecular biology, it has been well known that sequence determines structure, and structure controls function. For proteins or DNA to work properly, the correct configuration is required. Mutations may alter the structure, which can cause malfunction

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21

Krukenberg, Kristin A. "Solution structures and conformational dynamics of the molecular chaperone Hsp90." Diss., Search in ProQuest Dissertations & Theses. UC Only, 2009. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3359554.

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22

Willis, Peter G. "DESIGNING MOLECULAR RECOGNITION IN THE CONTEXT OF HYDROGEN BONDING AND MOLECULAR DYNAMICS." UKnowledge, 2001. http://uknowledge.uky.edu/gradschool_diss/279.

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The effect of hydrogen bonding on the conformation of organic moleculesunifies two projects in this thesis. In one project, the stability of the intramolecularhydrogen bond in derivatives of 2-guanidinobenzimidazole was studied bydynamic 1H NMR spectrometry. The impact that this intramolecular hydrogenbond had on the bond order of the neutral guanidino group and on the dynamicconformation of these aromatic structures was related to the concept of hydrogenbond-assisted resonance. In another project, an oligomer possessing repetitiveconformation and capable of much inter- and intramolecular hydr

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23

Chatterjee, P. "Protein thermal stability, conformational dynamics and solvent properties: insights with atomistic molecular dynamics simulations." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2015. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2242.

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24

Östervall, Jennie. "Conformational Dynamics of Carbohydrates Studied by NMR Spectroscopy and Molecular Simulations." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1023.

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Carbohydrates play important roles in biological processes. Their function is closely related to their conformation. In this thesis, conformational studies of carbohydrates by NMR spectroscopy and molecular dynamics computer simulations are described. The first two papers discuss the anomalous solubility of β-cyclodextrin compared to other cyclodextrins. Time correlation functions revealed flexibility in all cyclodextrins. Molecular dynamics computer simulations showed that the glycosidic linkages were rather rigid and the flexibility was suggested to be macrocyclic. From spatial distribution

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Östervall, Jennie. "Conformational dynamics of carbohydrates studied by NMR spectroscopy and molecular simulations /." Stockholm : Department of Organic Chemistry, Stockholm University, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1023.

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26

Gray, Geoffrey M. "Conformational Fluctuations of Biomolecules Studied Using Molecular Dynamics and Enhanced Sampling." Scholar Commons, 2018. http://scholarcommons.usf.edu/etd/7156.

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Biomolecule structural fluctuations determine function, regulating numerous biological processes My research has shed light on several interesting cases in which structural fluctuations have been identified to assess functional differences. Chapter 2 discusses the effects of structural rearrangement of the β2-β3 loop on the DNA binding affinity of the type 6 human papillomavirus E2 protein. Chapter 3 investigates the effects of phosphorylation on the C-terminal domain of Cdc37, a protein important in the Hsp90 chaperone cycle. Chapter 4 studies the effects on cyclycization on the conformationa

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Collins, Nathanael. "Conformational analysis and molecular modelling of cyclic hexapeptides." Thesis, University of Southampton, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.357259.

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28

Grail, Barry Mark. "Molecular recognition of peptides." Thesis, Bangor University, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.248898.

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D'Rozario, Robert S. G. "Conformational dynamics of proline-containing transmembrane helices." Thesis, University of Oxford, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.670181.

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30

Di, Palma Francesco. "Conformational changes in the adenine riboswitch." Doctoral thesis, SISSA, 2014. http://hdl.handle.net/20.500.11767/3889.

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Riboswitches are cis-acting genetic control elements that have been found in the un- traslated region of some mRNAs in bacteria and plants. Riboswitches are known to regulate the genetic expression by means of conformational changes triggered by highly specific interactions of the aptamer with the sensed metabolite. The non-coding sequence in the mRNA of add gene from V. vulnificus contains an adenine responsive riboswitch. Classical molecular dynamics simulations of its aptamer have been performed, both in presence and absence of its physiological ligand starting from the experimental crystal

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Ahlstrom, Logan Sommers. "Molecular Dynamics Simulation of the Effect of the Crystal Environment on Protein Conformational Dynamics and Functional Motions." Diss., The University of Arizona, 2012. http://hdl.handle.net/10150/255200.

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Proteins are dynamic and interconvert between different conformations to perform their biological functions. Simulation methodology drawing upon principles from classical mechanics - molecular dynamics (MD) simulation - can be used to simulate protein dynamics and reconstruct the conformational ensemble at a level of atomic detail that is inaccessible to experiment. We use the dynamic insight achieved through simulation to enhance our understanding of protein structures solved by X-ray crystallography. Protein X-ray structures provide the most important information for structural biology, yet

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Simsir, Méliné. "Modélisation structurale des pompes à efflux de la famille des RND : de la résistance aux antibiotiques à la résistance à la chimiothérapie." Electronic Thesis or Diss., Université Côte d'Azur, 2020. http://www.theses.fr/2020COAZ6040.

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La résistance à la chimiothérapie peut-être étudiée comparativement à l’étude de la résistance chez les microorganismes. Parmi les superfamilles de protéine identifiées comme étant responsables de résistance aux drogues, il y a les RND. Ses membres sont très répandus dans les organismes bactériens, mais aussi les archaea et les eucaryotes. Ptch1, protéine transmembranaire récepteur du morphogène Hedgehog (Hh), membre des RND, a une activité d’efflux de cholestérol, mais aussi de médicaments chimiothérapeutiques qui confère aux cellules cancéreuses une résistance à la chimiothérapie. Or, une ac

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Zhou, Guangfeng. "STATISTICAL MODELS AND THEIR APPLICATIONS IN STUDYING BIOMOLECULAR CONFORMATIONAL DYNAMICS." Diss., Temple University Libraries, 2017. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/478773.

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Chemistry<br>Ph.D.<br>It remains a major challenge in biophysics to understand the conformational dynamics of biomolecules. As powerful tools, molecular dynamics (MD) simulations have become increasingly important in studying the full atomic details of conformational dynamics of biomolecules. In addition, many statistical models have been developed to give insight into the big datasets from MD simulations. In this work, I first describe three statistical models used to analyze MD simulation data: Lifson-Roig Helix-Coil theory, Bayesian inference models, and Markov state models. Then I present

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Durst, Gregory L. "Conformational analysis of phosphine ligands, using molecular mechanics and cone angle calculations." Virtual Press, 1988. http://liblink.bsu.edu/uhtbin/catkey/539633.

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An empirical approach to the study of phosphine compounds was completed using Molecular Mechanics 2 (MM2), and several computer programs written to descibe and analyze the final geometric orientations of the molecules. The calculations were performed on 64 conformers of 16 different phosphines. Results from these calculations were compared to those previously obtained for MNDO and MINDO/3 calculations, and to experimental data. Cone angles calculated from the MM2 optimized geometries, were compared to Tolman's original work, and to values obtained from semiempirical calculations, and to experi

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Karolak, Aleksandra. "Application and Development of Computational Methods in Conformational Studies of Bio-molecules." Scholar Commons, 2015. https://scholarcommons.usf.edu/etd/5520.

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The work presented in my dissertation focuses on the conformational studies of bio-molecules including proteins and DNA using computational approaches. Conformational changes are important in numerous molecular bioprocesses such as recognition, transcription, replication and repair, etc. Proteins recognize specific DNA sequences and upon binding undergo partial or complete folding or partial unfolding in order to find the optimal conformational fit between molecules involved in the complex. In addition to sequence specific recognition, proteins are able to distinguish between subtle difference

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36

Jensen, C. H. "Molecular dynamics and complexity analysis of molecular systems." Thesis, University of Cambridge, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.605591.

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In this thesis, Complexity Analysis, which is defined as the use of Markov models and Computational Mechanics, is applied to Molecular Dynamics simulations of peptides. To achieve this, the trajectories from the Molecular Dynamics simulations are clustered into conformational states and by investigating the time series of these states, statistical models are constructed. A basic property of a Markov model is that the probability distribution of the subsequent states depends only on the current state and not the history. This has previously been used to develop a method for testing the model wh

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Tamura, Kouichi. "Atomistically Deciphering Functional Large Conformational Changes of Proteins with Molecular Simulations." 京都大学 (Kyoto University), 2016. http://hdl.handle.net/2433/215334.

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Menon, S. "Triggers for protein conformational changes and self-assembly probed with fully atomistic computer simulations." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2019. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/5845.

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Curuksu, Jeremy. "Conformational sampling by molecular mechanics and dynamics simulations applied to the flexibility of Nucleic acid." Paris 7, 2009. http://www.theses.fr/2009PA077013.

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Les thématiques adressées dans ma Thèse de Doctorat sont d'une part la flexibilité conformationelle des Acides Nucléiques étudiée par simulations en Dynamique Moléculaire. D'autre part, mes travaux de Thèse adressent deux problèmes principaux rencontrés lors de la pratique des simulations en dynamique moléculaire, à savoir l'échantillonnage limité et le champ de force spécifique utilisé. Trois issues scientifiques à propos de la flexibilité des molécules d'ADN et d'ARN font l'objet de trois chapitres distincts. Premièrement la possibilité d'une dynamique spontanée formant un coude flexible dan

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Wu, Zhanghan. "Understanding molecular and cellular processes using statistical physics." Diss., Virginia Tech, 2011. http://hdl.handle.net/10919/27745.

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Using statistical physics principles to solve problems in biology is one of the most promising directions due to the complexity and non-equilibrium fluctuations in biological systems. In this work, we try to describe the dynamics at both cellular and molecular levels. Microtubule dynamics and dynamic disorder of enzyme proteins are two of the examples we investigated. The dynamics of microtubules and the mechanical properties of these polymers are essential for many key cellular processes. However, critical discrepancies between experimental observations and existing models need to be resolved

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Westerlund, Annie M. "Computational Study of Calmodulin’s Ca2+-dependent Conformational Ensembles." Licentiate thesis, KTH, Biofysik, 2018. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-234888.

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Ca2+ and calmodulin play important roles in many physiologically crucial pathways. The conformational landscape of calmodulin is intriguing. Conformational changes allow for binding target-proteins, while binding Ca2+ yields population shifts within the landscape. Thus, target-proteins become Ca2+-sensitive upon calmodulin binding. Calmodulin regulates more than 300 target-proteins, and mutations are linked to lethal disorders. The mechanisms underlying Ca2+ and target-protein binding are complex and pose interesting questions. Such questions are typically addressed with experiments which fail

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Ahlstrom, Logan S., Ivan I. Vorontsov, Jun Shi, and Osamu Miyashita. "Effect of the Crystal Environment on Side-Chain Conformational Dynamics in Cyanovirin-N Investigated through Crystal and Solution Molecular Dynamics Simulations." PUBLIC LIBRARY SCIENCE, 2017. http://hdl.handle.net/10150/622743.

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Side chains in protein crystal structures are essential for understanding biochemical processes such as catalysis and molecular recognition. However, crystal packing could influence side-chain conformation and dynamics, thus complicating functional interpretations of available experimental structures. Here we investigate the effect of crystal packing on side-chain conformational dynamics with crystal and solution molecular dynamics simulations using Cyanovirin-N as a model system. Side-chain ensembles for solvent-exposed residues obtained from simulation largely reflect the conformations obser

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Alibay, Irfan. "Development and application of an enhanced sampling molecular dynamics method to the conformational exploration of biologically relevant molecules." Thesis, University of Manchester, 2017. https://www.research.manchester.ac.uk/portal/en/theses/development-and-application-of-an-enhanced-sampling-molecular-dynamics-method-to-the-conformational-exploration-of-biologically-relevant-molecules(774ad8b6-d531-47c7-8892-59d52e66e56e).html.

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This thesis describes the development a new swarm-enhanced sampling methodology and its application to the exploration of biologically relevant molecules. First, the development of a new multi-dimensional swarm-enhanced sampling molecular dynamics (msesMD) approach is detailed. Relative to the original swarm-enhanced sampling molecular dynamics (sesMD) methodology, the msesMD method demonstrates improved parameter transferability, resulting in more extensive sampling when scaling to larger systems such as alanine heptapeptide. The implementation and optimisation of the swarm-enhanced sampling

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Ghassemizadeh, Reyhaneh [Verfasser], and Michael [Akademischer Betreuer] Walter. "Ab initio study on molecular charge transport and conformational analysis of organic molecules." Freiburg : Universität, 2019. http://d-nb.info/1190560429/34.

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Curuksu, Jérémy [Verfasser]. "Conformational sampling by molecular mechanics and dynamics simulations applied to the flexibility of nucleic acids / Jérémy Curuksu." Bremen : IRC-Library, Information Resource Center der Jacobs University Bremen, 2009. http://d-nb.info/1034715429/34.

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Rahman, Kazi Shefaet. "Molecular modeling and simulations of the conformational changes underlying channel activity in CFTR." Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/50346.

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Mutations in the gene encoding the cystic fibrosis transmembrane conductance regulator protein (CFTR) cause cystic fibrosis (CF), the most common life-shortening genetic disease among Caucasians. Although general features of the structure of CFTR have been predicted from homology models, the conformational changes that result in channel opening and closing have yet to be resolved. We created new closed- and open-state homology models of CFTR, and performed targeted molecular dynamics simulations of the conformational transitions in a channel opening event. The simulations predict a conformatio

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47

Foord, Elizabeth Kate. "The conformational analysis of small, flexible molecules using NMR of liquid crytalline solutions." Thesis, University of Southampton, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243148.

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48

Lockwood, Daren M. "Molecular dynamics investigations of protein volumetric properties and electronic dynamics /." Digital version accessible at:, 2000. http://wwwlib.umi.com/cr/utexas/main.

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Williams, Robert Keith. "Molecular conformational studies of deoxyribonucleic acid by potential energy minimization with normal mode analysis." Thesis, Keele University, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.292541.

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Cao, Jin. "Single Molecular Spectroscopy and Atomic Force Manipulation of Protein Conformation and Dynamics." Bowling Green State University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1416588612.

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