Search Result "continuum solvation model"

Solvation Models: Theory and Validation

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3266-3280
Author(s): Enrico O. Purisima,Traian Sulea

Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models

Journal: Current Computer-Aided Drug Design
Volume: 2 Issue: 3 Year: 2006 Page: 287-306
Author(s): Junmei Wang, Tingjun Hou, Xiaojie Xu

Application of a Continuum Mean Field Approximation to Fullerenes in Lipid Bilayers

Journal: Current Nanoscience
Volume: 7 Issue: 5 Year: 2011 Page: 667-673
Author(s): R. J.K. Udayana Ranatunga, Steven O. Nielsen

Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions

Ebook: Frontiers in Computational Chemistry
Volume: 1 Year: 2015
Author(s): Irene Maffucci,Alessandro Contini
Doi: 10.2174/9781608058648115010005

Modeling of HIV-1 TAR RNA-Ligand Complexes

Journal: Medicinal Chemistry
Volume: 7 Issue: 4 Year: 2011 Page: 301-308
Author(s): Petar M. Mitrasinovic, Jyoti S. Tomar, Maya S. Nair, Ritu Barthwal

Modelling the Effect of Solvents on Carbohydrates

Journal: Mini-Reviews in Organic Chemistry
Volume: 8 Issue: 3 Year: 2011 Page: 249-255
Author(s): Vojtech Spiwok, Alfred D. French

In Silico Screening of Bioactive and Biomimetic Solutes Using Molecular Integral Equation Theory

Journal: Current Pharmaceutical Design
Volume: 17 Issue: 1 Year: 2011 Page: 1695-1708
Author(s): David S. Palmer, Gennady N. Chuev, Ekaterina L. Ratkova, Maxim V. Fedorov

Exploring Protein-Protein and Protein-Ligand Interactions in the Immune System using Molecular Dynamics and Continuum Electrostatics

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 324-343
Author(s): Chris A. Kieslich,Phanourios Tamamis,Ronald D. Gorham Jr.,Aliana Lopez de Victoria,Noriko U. Sausman,Georgios Archontis,Dimitrios Morikis

Conformational Flexibility Models for the Receptor in Structure Based Drug Design

Journal: Current Pharmaceutical Design
Volume: 9 Issue: 2 Year: 2003 Page: 1635-1648
Author(s): M. L. Teodoro, L. E. Kavraki

Binding Affinity and Specificity from Computational Studies

Journal: Current Organic Chemistry
Volume: 6 Issue: 1 Year: 2002 Page: 1319-1332
Author(s): Themis Lazaridis

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