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Solvation

Insights on the mechanism of action of immunostimulants in relation to their pharmacological potency. The effects of imidazoquinolines on TLR8

Carlos Kubli-Garfias, Ricardo Vázquez-Ramírez, Cynthia Trejo-Muñoz, Arturo Berber

published 05 Jun 2017

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Molecular dynamics analysis of the aggregation propensity of polyglutamine segments

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

published 25 May 2017

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SAS profile correlations reveal SAS hierarchical nature and information content

Yannick G. Spill, Michael Nilges

published 11 May 2017

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Towards a critical evaluation of an empirical and volume-based solvation function for ligand docking

Heloisa S. Muniz, Alessandro S. Nascimento

published 21 Mar 2017

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

Katja Ostermeir, Martin Zacharias

published 16 Feb 2017

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

Yang Lu, AiHua Wang, Peng Shi, Hui Zhang, ZeSheng Li

published 13 Sep 2016

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A Novel Open Tubular Capillary Electrochromatographic Method for Differentiating the DNA Interaction Affinity of Environmental Contaminants

Lucia D’Ulivo, Yong-Lai Feng

published 07 Apr 2016

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Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations

Sharad Verma, Sonam Grover, Chetna Tyagi, Sukriti Goyal, Salma Jamal, Aditi Singh, Abhinav Grover

published 10 Feb 2016

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Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA

Karel Mena-Ulecia, William Tiznado, Julio Caballero

published 24 Nov 2015

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Probing Difference in Binding Modes of Inhibitors to MDMX by Molecular Dynamics Simulations and Different Free Energy Methods

Shuhua Shi, Shaolong Zhang, Qinggang Zhang

published 29 Oct 2015

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

Andrea Bazzoli, Simon P. Kelow, John Karanicolas

published 20 Oct 2015

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Glycosylation Effects on FSH-FSHR Interaction Dynamics: A Case Study of Different FSH Glycoforms by Molecular Dynamics Simulations

Biswa Ranjan Meher, Anshuman Dixit, George R. Bousfield, Gerald H. Lushington

published 24 Sep 2015

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The Troy Microneedle: A Rapidly Separating, Dissolving Microneedle Formed by Cyclic Contact and Drying on the Pillar (CCDP)

Miroo Kim, Huisuk Yang, Suyong Kim, Chisong Lee, Hyungil Jung

published 26 Aug 2015

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