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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

Molecular dynamics analysis of the aggregation propensity of polyglutamine segments

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

SAS profile correlations reveal SAS hierarchical nature and information content

Yannick G. Spill, Michael Nilges

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

Heloisa S. Muniz, Alessandro S. Nascimento

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

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

Lucia D’Ulivo, Yong-Lai Feng

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, [ ... ], Abhinav Grover

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

Karel Mena-Ulecia, William Tiznado, Julio Caballero

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

Shuhua Shi, Shaolong Zhang, Qinggang Zhang

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

Andrea Bazzoli, Simon P. Kelow, John Karanicolas

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

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

Miroo Kim, Huisuk Yang, [ ... ], Hyungil Jung

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