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Solvation

Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities

Sarah Barelier, Sarah E. Boyce, [ ... ], Brian K. Shoichet

Interface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS Program

Casper Steinmann, Kristoffer L. Blædel, Anders S. Christensen, Jan H. Jensen

ESR Study of Interfacial Hydration Layers of Polypeptides in Water-Filled Nanochannels and in Vitrified Bulk Solvents

Yei-Chen Lai, Yi-Fan Chen, Yun-Wei Chiang

Activity Determinants of Helical Antimicrobial Peptides: A Large-Scale Computational Study

Yi He, Themis Lazaridis

Protein-Protein Docking with F²Dock 2.0 and GB-Rerank

Rezaul Chowdhury, Muhibur Rasheed, [ ... ], Chandrajit Bajaj

Molecular Determinants of Epidermal Growth Factor Binding: A Molecular Dynamics Study

Jeffrey M. Sanders, Matthew E. Wampole, Mathew L. Thakur, Eric Wickstrom

T-Cell Receptors Binding Orientation over Peptide/MHC Class I Is Driven by Long-Range Interactions

Mathias Ferber, Vincent Zoete, Olivier Michielin

Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction

Khaled H. Barakat, Lars P. Jordheim, [ ... ], Jack A. Tuszynski

Thermal Unfolding Pathway of PHD2 Catalytic Domain in Three Different PHD2 Species: Computational Approaches

Hamid Hadi-Alijanvand, Elizabeth A. Proctor, [ ... ], Ali A. Moosavi-Movahedi

Exploring PHD Fingers and H3K4me0 Interactions with Molecular Dynamics Simulations and Binding Free Energy Calculations: AIRE-PHD1, a Comparative Study

Dimitrios Spiliotopoulos, Andrea Spitaleri, Giovanna Musco

Valproic Acid Downregulates RBP4 and Elicits Hypervitaminosis A-Teratogenesis—A Kinetic Analysis on Retinol/Retinoic Acid Homeostatic System

Chao-Ming Chuang, Chi-Huang Chang, [ ... ], Robert Y. Peng

Kinetics of Bulge Bases in Small RNAs and the Effect of Pressure on It

Pradeep Kumar, Jean Lehmann, Albert Libchaber

Molecular Basis of Bcl-X_L-p53 Interaction: Insights from Molecular Dynamics Simulations

Nagakumar Bharatham, Seung-Wook Chi, Ho Sup Yoon

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