Search Result "implicit solvent methods"


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

Optimization Methods for Virtual Screening on Novel Computational Architectures

Journal: Current Computer-Aided Drug Design
Volume: 7 Issue: 1 Year: 2011 Page: 44-52
Author(s): Horacio Perez-Sanchez, Wolfgang Wenzel

A Sampling-Based Method for Ranking Protein Structural Models by Integrating Multiple Scores and Features

Journal: Current Protein & Peptide Science
Volume: 12 Issue: 6 Year: 2011 Page: 540-548
Author(s): Xiaohu Shi, Jingfen Zhang, Zhiquan He, Yi Shang, Dong Xu

Current Trends in Virtual High Throughput Screening Using Ligand-Based and Structure-Based Methods

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 14 Issue: 1 Year: 2011 Page: 872-888
Author(s): Nagamani Sukumar, Sourav Das, Nagaman Sukumar

Multiscale Molecular Dynamics of Protein Aggregation

Journal: Current Protein & Peptide Science
Volume: 12 Issue: 3 Year: 2011 Page: 221-234
Author(s): Cesar L. Avila, Nils J. D. Drechsel, Raul Alcantara, Jordi Villa-Freixa

Thermal Motions of the E. coli Glucose-Galactose Binding Protein Studied Using Well-Sampled Semi-Atomistic Simulations

Journal: Current Topics in Medicinal Chemistry
Volume: 11 Issue: 2 Year: 2011 Page: 211-220
Author(s): D. J. Cashman, A. B. Mamonov, D. Bhatt, D. M. Zuckerman

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

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

Predicting the pKa of Small Molecules

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 14 Issue: 5 Year: 2011 Page: 307-327
Author(s): Matthias Rupp, Robert Korner, Igor V. Tetko

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