Journal articles on the topic 'Surface exclue du solvant'
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Liu, Beibei, Bao Wang, Rundong Zhao, Yiying Tong, and Guo-Wei Wei. "ESES: Software for Eulerian solvent excluded surface." Journal of Computational Chemistry 38, no. 7 (2017): 446–66. http://dx.doi.org/10.1002/jcc.24682.
Full textHarbrecht, H., and M. Randrianarivony. "Wavelet BEM on molecular surfaces: solvent excluded surfaces." Computing 92, no. 4 (2011): 335–64. http://dx.doi.org/10.1007/s00607-011-0147-y.
Full textLange, Adrian W., John M. Herbert, Benjamin J. Albrecht, and Zhi-Qiang You. "Intrinsically smooth discretisation of Connolly's solvent-excluded molecular surface." Molecular Physics 118, no. 6 (2019): e1644384. http://dx.doi.org/10.1080/00268976.2019.1644384.
Full textHermosilla, Pedro, Michael Krone, Victor Guallar, Pere-Pau Vázquez, Àlvar Vinacua, and Timo Ropinski. "Interactive GPU-based generation of solvent-excluded surfaces." Visual Computer 33, no. 6-8 (2017): 869–81. http://dx.doi.org/10.1007/s00371-017-1397-2.
Full textDaberdaku, Sebastian, and Carlo Ferrari. "Computing voxelised representations of macromolecular surfaces." International Journal of High Performance Computing Applications 32, no. 3 (2016): 407–32. http://dx.doi.org/10.1177/1094342016647114.
Full textBystroff, Christopher. "MASKER: improved solvent-excluded molecular surface area estimations using Boolean masks." Protein Engineering, Design and Selection 15, no. 12 (2002): 959–65. http://dx.doi.org/10.1093/protein/15.12.959.
Full textZhao, Rundong, Menglun Wang, Yiying Tong, and Guo-Wei Wei. "Divide-and-conquer strategy for large-scale Eulerian solvent excluded surface." Communications in Information and Systems 18, no. 4 (2018): 299–329. http://dx.doi.org/10.4310/cis.2018.v18.n4.a5.
Full textPiazza, J., and A. J. Dinallo. "Revêtement en matériau silicone sans solvant pour composants électroniques montés en surface." Matériaux & Techniques 80, no. 1-2-3 (1992): 51–54. http://dx.doi.org/10.1051/mattech/199280010051.
Full textYang, Pei-Kun. "Incorporating the excluded solvent volume and surface charges for computing solvation free energy." Journal of Computational Chemistry 35, no. 1 (2013): 62–69. http://dx.doi.org/10.1002/jcc.23466.
Full textEgan, Raphael, and Frédéric Gibou. "Fast and scalable algorithms for constructing Solvent-Excluded Surfaces of large biomolecules." Journal of Computational Physics 374 (December 2018): 91–120. http://dx.doi.org/10.1016/j.jcp.2018.07.035.
Full textJones, Benjamin, Sheik Ahmed Ullah, Siwen Wang, and Shan Zhao. "Adaptive pseudo-time methods for the Poisson–Boltzmann equation with Eulerian solvent excluded surface." Communications in Information and Systems 21, no. 1 (2021): 85–123. http://dx.doi.org/10.4310/cis.2021.v21.n1.a5.
Full textGiard, Joachim, and Benoît Macq. "Molecular Surface Mesh Generation by Filtering Electron Density Map." International Journal of Biomedical Imaging 2010 (2010): 1–9. http://dx.doi.org/10.1155/2010/923780.
Full textQuan, Chaoyu, Benjamin Stamm, and Yvon Maday. "A domain decomposition method for the polarizable continuum model based on the solvent excluded surface." Mathematical Models and Methods in Applied Sciences 28, no. 07 (2018): 1233–66. http://dx.doi.org/10.1142/s0218202518500331.
Full textPica, Andrea, and Giuseppe Graziano. "On urea's ability to stabilize the globule state of poly(N-isopropylacrylamide)." Physical Chemistry Chemical Physics 18, no. 21 (2016): 14426–33. http://dx.doi.org/10.1039/c5cp07507f.
Full textYang, Pei-Kun, and Carmay Lim. "The Importance of Excluded Solvent Volume Effects in Computing Hydration Free Energies." Journal of Physical Chemistry B 112, no. 47 (2008): 14863–68. http://dx.doi.org/10.1021/jp801960p.
Full textPan, Qing, and Xue-Cheng Tai. "Model the Solvent-Excluded Surface of 3D Protein Molecular Structures Using Geometric PDE-Based Level-Set Method." Communications in Computational Physics 6, no. 4 (2009): 777–92. http://dx.doi.org/10.4208/cicp.2009.v6.p777.
Full textMirzadeh, Mohammad, Maxime Theillard, Asdís Helgadöttir, David Boy, and Frédéric Gibou. "An Adaptive, Finite Difference Solver for the Nonlinear Poisson-Boltzmann Equation with Applications to Biomolecular Computations." Communications in Computational Physics 13, no. 1 (2013): 150–73. http://dx.doi.org/10.4208/cicp.290711.181011s.
Full textGogonea, Valentin, and Eiji ?sawa. "An improved algorithm for the analytical computation of solvent-excluded volume. The treatment of singularities in solvent-accessible surface area and volume functions." Journal of Computational Chemistry 16, no. 7 (1995): 817–42. http://dx.doi.org/10.1002/jcc.540160703.
Full textAdamczak, Beata, Miłosz Wieczór, Mateusz Kogut, Janusz Stangret, and Jacek Czub. "Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme." Biochemical Journal 473, no. 20 (2016): 3705–24. http://dx.doi.org/10.1042/bcj20160604.
Full textGawronski, Alexander, and Michel Dumontier. "MoSuMo: A Semantic Web service to generate electrostatic potentials across solvent excluded protein surfaces and binding pockets." Computers & Graphics 35, no. 4 (2011): 823–30. http://dx.doi.org/10.1016/j.cag.2011.03.039.
Full textBardhan, Jaydeep, Sanghyun Park, and Lee Makowski. "SoftWAXS: a computational tool for modeling wide-angle X-ray solution scattering from biomolecules." Journal of Applied Crystallography 42, no. 5 (2009): 932–43. http://dx.doi.org/10.1107/s0021889809032919.
Full textBugeanu, Monica, Roberto Di Remigio, Krzysztof Mozgawa, Simen Sommerfelt Reine, Helmut Harbrecht, and Luca Frediani. "Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements." Physical Chemistry Chemical Physics 17, no. 47 (2015): 31566–81. http://dx.doi.org/10.1039/c5cp03410h.
Full textStepanenko, Olesya V., Olga V. Stepanenko, Irina M. Kuznetsova, and Konstantin K. Turoverov. "The unfolding of iRFP713 in a crowded milieu." PeerJ 7 (April 8, 2019): e6707. http://dx.doi.org/10.7717/peerj.6707.
Full textLi, Wen Li. "A Southern Highway Asphalt Pavement Analysis and Treatment of Water Damage." Applied Mechanics and Materials 587-589 (July 2014): 919–23. http://dx.doi.org/10.4028/www.scientific.net/amm.587-589.919.
Full textCozzolino, Serena, Attila Tortorella, Pompea Del Vecchio, and Giuseppe Graziano. "General Counteraction Exerted by Sugars against Denaturants." Life 11, no. 7 (2021): 652. http://dx.doi.org/10.3390/life11070652.
Full textKhodabocus, Mohammad Irshad, Mathieu Sellier, and Volker Nock. "Dynamics of Thin Film Under a Volatile Solvent Source Driven by a Constant Pressure Gradient Flow." Fluids 4, no. 4 (2019): 198. http://dx.doi.org/10.3390/fluids4040198.
Full textBasan, Sergey, Yury Bachvalov, and Julia Yufanova. "The Method of Point Electric Moments in the Problem of Calculating Disturbed Electric Fields." Известия высших учебных заведений. Электромеханика 63, no. 5 (2020): 17–22. http://dx.doi.org/10.17213/0136-3360-2020-5-17-22.
Full textHałagan, Krzysztof, Michał Banaszak, Jarosław Jung, Piotr Polanowski, and Andrzej Sikorski. "Dynamics of Opposing Polymer Brushes: A Computer Simulation Study." Polymers 13, no. 16 (2021): 2758. http://dx.doi.org/10.3390/polym13162758.
Full textBuša, Ján, Jozef Džurina, Edik Hayryan, et al. "ARVO: A Fortran package for computing the solvent accessible surface area and the excluded volume of overlapping spheres via analytic equations." Computer Physics Communications 165, no. 1 (2005): 59–96. http://dx.doi.org/10.1016/j.cpc.2004.08.002.
Full textCapuano, Fabio, Alessandro Vergara, Luigi Paduano, Onofrio Annunziata, and Roberto Sartorio. "Electrostatic and Excluded Volume Effects on the Transport of Electrolytes in Poly(ethylene glycol)−Water “Mixed Solvents”." Journal of Physical Chemistry B 107, no. 44 (2003): 12363–69. http://dx.doi.org/10.1021/jp034223y.
Full textMajumdar, Bibhab Bandhu, Simon Ebbinghaus, and Matthias Heyden. "Macromolecular crowding effects in flexible polymer solutions." Journal of Theoretical and Computational Chemistry 17, no. 03 (2018): 1840006. http://dx.doi.org/10.1142/s0219633618400060.
Full textLi, Anbang, and Kaifu Gao. "Accurate estimation of electrostatic binding energy with Poisson-Boltzmann equation solver DelPhi program." Journal of Theoretical and Computational Chemistry 15, no. 08 (2016): 1650071. http://dx.doi.org/10.1142/s0219633616500711.
Full textAdhikari, Samir, Emmanuel K. Ampadu, Minjun Kim, Daegwon Noh, Eunsoon Oh, and Donghan Lee. "Detection of Explosives by SERS Platform Using Metal Nanogap Substrates." Sensors 21, no. 16 (2021): 5567. http://dx.doi.org/10.3390/s21165567.
Full textMüller, J. J., and H. Schrauber. "The inertia-equivalent ellipsoid: a link between atomic structure and low-resolution models of small globular proteins determined by small-angle X-ray scattering." Journal of Applied Crystallography 25, no. 2 (1992): 181–91. http://dx.doi.org/10.1107/s0021889891011421.
Full textTyrin, Grigory, and Vladimir Frolovsky. "Research and application of the crow search algorithm for geometric covering optimization problems." Proceedings of the Russian higher school Academy of sciences, no. 1 (July 8, 2021): 54–61. http://dx.doi.org/10.17212/1727-2769-2021-1-54-61.
Full textYeh, Chi-An, Phillip M. Munday, and Kunihiko Taira. "Laminar free shear layer modification using localized periodic heating." Journal of Fluid Mechanics 822 (June 7, 2017): 561–89. http://dx.doi.org/10.1017/jfm.2017.273.
Full textLÊ, K. H. Diêp, Martine MAYER, and Florence LEDERER. "Epitope mapping for the monoclonal antibody that inhibits intramolecular electron transfer in flavocytochrome b2." Biochemical Journal 373, no. 1 (2003): 115–23. http://dx.doi.org/10.1042/bj20030024.
Full textNDAHETUYE, JEAN BAPTISTE, OK KYUNG KOO, CORLISS A. O'BRYAN, STEVEN C. RICKE, and PHILIP G. CRANDALL. "Role of Lactic Acid Bacteria as a Biosanitizer To Prevent Attachment of Listeria monocytogenes F6900 on Deli Slicer Contact Surfaces." Journal of Food Protection 75, no. 8 (2012): 1429–36. http://dx.doi.org/10.4315/0362-028x.jfp-12-072.
Full textTereshkin, Oleg, Dmytro Horielkov, Dmytro Dmytrevskyi, and Vitalii Chervonyi. "THE STUDY OF INFLUENCE OF THE PROCESS OF MECHANICAL ADDITIONAL CLEANING ON THE SURFACE ONION LAYER AT COMBINED PROCESS OF CLEANING." EUREKA: Life Sciences 6 (November 30, 2016): 24–30. http://dx.doi.org/10.21303/2504-5695.2016.00239.
Full textvan der Neut, Joost, Matteo Ravasi, Yi Liu, and Ivan Vasconcelos. "Target-enclosed seismic imaging." GEOPHYSICS 82, no. 6 (2017): Q53—Q66. http://dx.doi.org/10.1190/geo2017-0166.1.
Full textGarcía-Fruitós, Elena, Anna Arís, and Antonio Villaverde. "Localization of Functional Polypeptides in Bacterial Inclusion Bodies." Applied and Environmental Microbiology 73, no. 1 (2006): 289–94. http://dx.doi.org/10.1128/aem.01952-06.
Full textZanna, Laure, Patrick Heimbach, Andrew M. Moore, and Eli Tziperman. "The Role of Ocean Dynamics in the Optimal Growth of Tropical SST Anomalies." Journal of Physical Oceanography 40, no. 5 (2010): 983–1003. http://dx.doi.org/10.1175/2009jpo4196.1.
Full textAleksandrov, Yevgen, Tetyana Aleksandrova, Alexander Grigoriev, and Yaroslav Morhun. "STABILITY AND VIBRATIONS OF THE ELECTRONIC CLOSED SYSTEM STABILIZING THE COURSE OF A CAR WITH A TANK." Bulletin of the National Technical University "KhPI". Series: Mathematical modeling in engineering and technologies, no. 1 (March 5, 2021): 44–63. http://dx.doi.org/10.20998/2222-0631.2020.01.04.
Full textE, Lukin, Mashinistov V, Galkin O, and Muzychenko A. "Radiation protection of melting of radioactive contaminated metal." Theory and practice of metallurgy 1, no. 1 (2019): 62–70. http://dx.doi.org/10.34185/tpm.1.2019.08.
Full textLebreton, Aurélien, Noémie Simon, Violaine Moreau, et al. "Discontinuous Epitopes On FVIII A2 Domain Mapped by Computer-Designed Synthetic Peptides." Blood 120, no. 21 (2012): 1120. http://dx.doi.org/10.1182/blood.v120.21.1120.1120.
Full textRučevskis, Sandris, Miroslaw Wesolowski, and Andris Chate. "VIBRATION-BASED DAMAGE DETECTION IN A BEAM STRUCTURE WITH MULTIPLE DAMAGE LOCATIONS." Aviation 13, no. 3 (2009): 61–71. http://dx.doi.org/10.3846/1648-7788.2009.13.61-71.
Full textSafo, Martin K., та J. Eric Russell. "Liganded Hb ζ2βS2 Exhibits Antipolymer Activity Despite a T-like Quaternary Structure". Blood 124, № 21 (2014): 4062. http://dx.doi.org/10.1182/blood.v124.21.4062.4062.
Full textLenchenko, Ekaterina Mikhailovna, and Dmitry Alekseevich Blumenkrants. "Study of enterobacteria biofilms critical point control technologies livestock and food production." Health, Food & Biotechnology 2, no. 3 (2021): 12–25. http://dx.doi.org/10.36107/hfb.2020.i3.s94.
Full textRoss, Richard S., and Phil Pincus. "The Polyelectrolyte Brush: Poor Solvent." MRS Proceedings 248 (1991). http://dx.doi.org/10.1557/proc-248-431.
Full textDan-Brandon, N., and M. Tirrell. "Adsorption of Neutral-Highly Charged Diblock Copolymers in Selective Solvents." MRS Proceedings 248 (1991). http://dx.doi.org/10.1557/proc-248-401.
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