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Solvation

Accelerated flexible protein-ligand docking using Hamiltonian replica exchange with a repulsive biasing potential

Katja Ostermeir, Martin Zacharias

Kinetic Reaction Mechanism of Sinapic Acid Scavenging NO₂ and OH Radicals: A Theoretical Study

Yang Lu, AiHua Wang, [ ... ], ZeSheng Li

Proton-Binding Sites of Acid-Sensing Ion Channel 1

Hiroshi Ishikita

Molecular dynamics analysis of the aggregation propensity of polyglutamine segments

Jingran Wen, Daniel R. Scoles, Julio C. Facelli

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

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

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

Hailey R. Bureau, Dale R. Merz Jr., [ ... ], Rigoberto Hernandez

Promiscuous Binding in a Selective Protein: The Bacterial Na⁺/H⁺ Antiporter

Raphael Alhadeff, Assaf Ganoth, Miriam Krugliak, Isaiah T. Arkin

Enhancements to the Rosetta Energy Function Enable Improved Identification of Small Molecules that Inhibit Protein-Protein Interactions

Andrea Bazzoli, Simon P. Kelow, John Karanicolas

Design of Group IIA Secreted/Synovial Phospholipase A₂ Inhibitors: An Oxadiazolone Derivative Suppresses Chondrocyte Prostaglandin E₂ Secretion

Jean-Edouard Ombetta, Natacha Thelier, [ ... ], Caroline Chauvet

Quantum Chemical Study on the Antioxidation Mechanism of Piceatannol and Isorhapontigenin toward Hydroxyl and Hydroperoxyl Radicals

Yang Lu, AiHua Wang, [ ... ], ZeSheng Li

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

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

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

Generating global network structures by triad types

Marjan Cugmas, Anuška Ferligoj, Aleš Žiberna

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