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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, Inbar Fish, Marcus Fischer, David B. Goodin, Brian K. Shoichet

published 18 Jul 2013

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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

published 02 Jul 2013

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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

published 28 Jun 2013

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

Yi He, Themis Lazaridis

published 12 Jun 2013

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Protein-Protein Docking with F²Dock 2.0 and GB-Rerank

Rezaul Chowdhury, Muhibur Rasheed, Donald Keidel, Maysam Moussalem, Arthur Olson, Michel Sanner, Chandrajit Bajaj

published 06 Mar 2013

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

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

published 24 Jan 2013

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

Mathias Ferber, Vincent Zoete, Olivier Michielin

published 14 Dec 2012

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

Khaled H. Barakat, Lars P. Jordheim, Rolando Perez-Pineiro, David Wishart, Charles Dumontet, Jack A. Tuszynski

published 14 Dec 2012

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

Hamid Hadi-Alijanvand, Elizabeth A. Proctor, Bahram Goliaei, Nikolay V. Dokholyan, Ali A. Moosavi-Movahedi

published 15 Oct 2012

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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

published 15 Oct 2012

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

Chao-Ming Chuang, Chi-Huang Chang, Hui-Er Wang, Kuan-Chou Chen, Chiung-Chi Peng, Chiu-Lan Hsieh, Robert Y. Peng

published 19 Sep 2012

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

Pradeep Kumar, Jean Lehmann, Albert Libchaber

published 20 Aug 2012

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

Nagakumar Bharatham, Seung-Wook Chi, Ho Sup Yoon

published 19 Oct 2011

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