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Solvation

Molecular Dynamics Simulations of Water/Mucus Partition Coefficients for Feeding Stimulants in Fish and the Implications for Olfaction

Alex D. Rygg, Adri C. T. van Duin, Brent A. Craven

Interaction between Trehalose and MTHase from Sulfolobus solfataricus Studied by Theoretical Computation and Site-Directed Mutagenesis

Chien-wei Fu, Yu-Ping Wang, Tsuei-Yun Fang, Thy-Hou Lin

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

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