Log in

Relevant bibliographies by topics / Drugs Molecular dynamics

Contents

Dissertations / Theses

Academic literature on the topic 'Drugs Molecular dynamics'

Author: Grafiati

Published: 4 June 2021

Last updated: 3 February 2022

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Drugs Molecular dynamics.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Dissertations / Theses on the topic "Drugs Molecular dynamics"

1

Athri, Prashanth. "Application of Computer-Aided Drug Discovery Methodologies Towards the Rational Design of Drugs Against Infectious Diseases." Digital Archive @ GSU, 2008. http://digitalarchive.gsu.edu/chemistry_diss/20.

Full text

Abstract:

Computer-aided drug discovery involves the application of computer science and programming to solve chemical and biological problems. Specifically, the QSAR (Quantitative Structure Activity Relationships) methodology is used in drug development to provide a rational basis of drug synthesis, rather than a trial and error approach. Molecular dynamics (MD) studies focus on investigating the details of drug-target interactions to elucidate various biophysical characteristics of interest. Infectious diseases like Trypanosoma brucei rhodesiense (TBR) and P. falciparum (malaria) are responsible for m

APA, Harvard, Vancouver, ISO, and other styles

2

Dezi, Cristina. "Modeling of 5-HT2A and 5-HT2C receptors and of theirs complexes with actual and potential antypsichotic drugs." Doctoral thesis, Universitat Pompeu Fabra, 2008. http://hdl.handle.net/10803/7127.

Full text

Abstract:

La presente tesis "Modelling of 5-HT2A and 5-HT2C receptors and of their complexes with actual and potential antipsychotic drugs" tiene como objetivo de profundizar los conocimientos actuales sobre el mecanismo de acción de los fármacos antipsicóticos. En este proyecto de larga duración, se han construidos modelos computacionales de los receptores 5-HT2A y 5-HT2C, utilizando un nuevo protocolo de modelización basado sobre los datos experimentales de otras proteínas GPCR de la misma familia. Las estructuras 3D se han validado e utilizado en estudios de acoplamiento ligando-receptor, simulacione

APA, Harvard, Vancouver, ISO, and other styles

3

Dias, Igor Wanderley Reis. "POLI-"-CAPROLACTONA COMO CARREADOR DE FÁRMACOS VIA MODELAGEM MOLECULAR." Universidade Franciscana, 2011. http://tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/193.

Full text

Abstract:

Made available in DSpace on 2018-06-27T18:56:22Z (GMT). No. of bitstreams: 3 Igor Wanderley Reis Dias.pdf: 6016779 bytes, checksum: 86bcdcfbfacb63d4d4a518ace6997161 (MD5) Igor Wanderley Reis Dias.pdf.txt: 208576 bytes, checksum: cd35138cd2ea03d785b3e9c7e488c5c9 (MD5) Igor Wanderley Reis Dias.pdf.jpg: 3431 bytes, checksum: 2d647e86ee0171ea4dfc34ba86f497fd (MD5) Previous issue date: 2011-08-10<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior<br>One of the widely used biodegradable polymers to control drug release in specific sites of action is the poly-ε-caprolactone (PCL).

APA, Harvard, Vancouver, ISO, and other styles

4

Cameron, Linda. "Elucidation of the sequence selective binding mode of the DNA minor groove binder adozelesin, by high-field ¹H NMR and restrained molecular dynamics." Thesis, University of Bath, 1999. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.311174.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Shamsudin, Khan Yasmin. "Non-Steroidal Anti-Inflammatory Drugs in Cyclooxygenases 1 and 2 : Binding modes and mechanisms from computational methods and free energy calculations." Doctoral thesis, Uppsala universitet, Beräkningsbiologi och bioinformatik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-328478.

Full text

Abstract:

Non-steroidal anti-inflammatory drugs (NSAIDs) are one of the most commonly used classes of drugs. They target the cyclooxygenases (COX) 1 and 2 to reduce the physiological responses of pain, fever, and inflammation. Due to their role in inducing angiogenesis, COX proteins have also been identified as targets in cancer therapies. In this thesis, I describe computational protocols of molecular docking, molecular dynamics simulations and free energy calculations. These methods were used in this thesis to determine structure-activity relationships of a diverse set of NSAIDs in binding to their ta

APA, Harvard, Vancouver, ISO, and other styles

6

Onywera, David Harris. "Influence of non-synonymous sequence mutations on the architecture of HIV-1 clade C protease receptor site : docking and molecular dynamics studies." Thesis, Rhodes University, 2014. http://hdl.handle.net/10962/d1013133.

Full text

Abstract:

Despite the current interventions to avert contagions and AIDS-related deaths, sub-Saharan Africa is still the region most severely affected by the HIV/AIDS pandemic, where clade C is the dominant circulating HIV-1 strain. The pol-encoded HIV-1 protease enzyme has been extensively exploited as a drug target. Protease inhibitors have been engineered within the framework of clade B, the commonest in America, Europe and Australia. Recent studies have attested the existence of sequence and catalytic disparities between clades B and C proteases that could upset drug susceptibilities. Emergence of d

APA, Harvard, Vancouver, ISO, and other styles

7

Sadiq, S. K. S'ad. "Molecular dynamics simulation studies of drug resistance in HIV-1 protease." Thesis, University College London (University of London), 2008. http://discovery.ucl.ac.uk/1445831/.

Full text

Abstract:

Overcoming the emergence of drug resistance in HIV is a major challenge to the scientific community. We use the established computational method of classical molecular dynamics to investigate the molecular basis of resistance in HIV-1 protease to the inhibitor saquinavir, using the wildtype and the G48V, L90M and G48V7L90M mutant HIV-1 proteases throughout this thesis. Firstly we reveal insights into a G48V mutation-assisted lateral drug escape mechanism from the protease active site. Such a mechanism allows drug escape without the full opening of the flaps of the protease. Furthermore, the me

APA, Harvard, Vancouver, ISO, and other styles

8

Wahab, Habibah Bin. "Effect of a penetration enhancer on lipid membranes : a molecular dynamics study." Thesis, King's College London (University of London), 1999. https://kclpure.kcl.ac.uk/portal/en/theses/effect-of-a-penetration-enhancer-on-lipid-membranes--a-molecular-dynamics-study(15d6388d-136f-4763-90d1-71ff975b6869).html.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Elsheshiny, Asmaa Abdelghafar Ahmed. "Molecular dynamics simulations for the future : applications in nanotechnology and drug design." Thesis, University of Leeds, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.659032.

Full text

Abstract:

Molecular dynamics simulations can provide atomistic details of the dynamics of proteins over timescales in the range of pico to micro seconds, and is therefore complementary to experimental structural techniques such as X-ray crystallography, which only provides static information, and Nuclear Magnetic resonance (NMR), which does not provide fully atomistic detail. In this work atomistic molecular dynamics simulation has been used to investigate the electromechanical properties of three structurally distinct proteins, and has revealed that the conformational changes that occur are strongly de

APA, Harvard, Vancouver, ISO, and other styles

10

Wright, D. W. "Molecular dynamics simulation of drug resistance in HIV-1 protease and reverse transcriptase." Thesis, University College London (University of London), 2011. http://discovery.ucl.ac.uk/1331997/.

Full text

Abstract:

The emergence of drug resistant strains of HIV represents a major challenge in the treatment of patients who contract the virus. We investigate the use of classical molecular dynamics to give quantitative and qualitative molecular insight into the causes of resistance in the two main drug targets in HIV, protease and reverse transcriptase. We initially establish a simulation and free energy analysis protocol for the study of resistance in protease. Focusing on the binding of the inhibitor lopinavir to a series of six mutants with increasing resistance we demonstrate that ensemble simulations e

APA, Harvard, Vancouver, ISO, and other styles

More sources

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!