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Solvation

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

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

A Permeability Study of O₂ and the Trace Amine p-Tyramine through Model Phosphatidylcholine Bilayers

Bryan W. Holland, Mark D. Berry, C. G. Gray, Bruno Tomberli

Thermodynamic and Ultrasonic Properties of Ascorbic Acid in Aqueous Protic Ionic Liquid Solutions

Vickramjeet Singh, Gyanendra Sharma, Ramesh L. Gardas

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

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

Systematically Constructing Kinetic Transition Network in Polypeptide from Top to Down: Trajectory Mapping

Linchen Gong, Xin Zhou, Zhongcan Ouyang

Protein Loop Modeling Using a New Hybrid Energy Function and Its Application to Modeling in Inaccurate Structural Environments

Hahnbeom Park, Gyu Rie Lee, Lim Heo, Chaok Seok

Atomistic Detailed Mechanism and Weak Cation-Conducting Activity of HIV-1 Vpu Revealed by Free Energy Calculations

Siladitya Padhi, Raghunadha Reddy Burri, Shahid Jameel, U. Deva Priyakumar

Understanding the Mechanism of Atovaquone Drug Resistance in Plasmodium falciparum Cytochrome b Mutation Y268S Using Computational Methods

Bashir A. Akhoon, Krishna P. Singh, [ ... ], Shailendra K. Gupta

Mechanism of Inhibition of the Human Sirtuin Enzyme SIRT3 by Nicotinamide: Computational and Experimental Studies

Xiangying Guan, Ping Lin, Eric Knoll, Raj Chakrabarti

OptZyme: Computational Enzyme Redesign Using Transition State Analogues

Matthew J. Grisewood, Nathanael P. Gifford, [ ... ], Costas D. Maranas

How to Use Not-Always-Reliable Binding Site Information in Protein-Protein Docking Prediction

Lin Li, Yanzhao Huang, Yi Xiao

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

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