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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, Peng Shi, Hui Zhang, ZeSheng Li

published 15 Jul 2015

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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

published 18 Jun 2015

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

Vickramjeet Singh, Gyanendra Sharma, Ramesh L. Gardas

published 26 May 2015

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Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

Hailey R. Bureau, Dale R. Merz Jr., Eli Hershkovits, Stephen Quirk, Rigoberto Hernandez

published 13 May 2015

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

Linchen Gong, Xin Zhou, Zhongcan Ouyang

published 11 May 2015

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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

published 24 Nov 2014

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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

published 13 Nov 2014

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

Bashir A. Akhoon, Krishna P. Singh, Megha Varshney, Shishir K. Gupta, Yogeshwar Shukla, Shailendra K. Gupta

published 15 Oct 2014

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

Xiangying Guan, Ping Lin, Eric Knoll, Raj Chakrabarti

published 15 Sep 2014

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OptZyme: Computational Enzyme Redesign Using Transition State Analogues

Matthew J. Grisewood, Nathanael P. Gifford, Robert J. Pantazes, Ye Li, Patrick C. Cirino, Michael J. Janik, Costas D. Maranas

published 07 Oct 2013

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

Lin Li, Yanzhao Huang, Yi Xiao

published 04 Oct 2013

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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

published 02 Sep 2013

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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

published 19 Jul 2013

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