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Molecular dynamics

Structural Insights from Binding Poses of CCR2 and CCR5 with Clinically Important Antagonists: A Combined In Silico Study

Gugan Kothandan, Changdev G. Gadhe, Seung Joo Cho

Assignment of PolyProline II Conformation and Analysis of Sequence – Structure Relationship

Yohann Mansiaux, Agnel Praveen Joseph, Jean-Christophe Gelly, Alexandre G. de Brevern

Computational Design of New Peptide Inhibitors for Amyloid Beta (Aβ) Aggregation in Alzheimer's Disease: Application of a Novel Methodology

Gözde Eskici, Mert Gur

Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free energy calculations

Que-Huong Tran, Quoc-Thai Nguyen, [ ... ], Khac-Minh Thai

Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach

Martin Hoefling, Nicola Lima, [ ... ], Helmut Grubmüller

Structure and Dynamics of Amyloid-β Segmental Polymorphisms

Workalemahu M. Berhanu, Ulrich H. E. Hansmann

Isolation, Purification and Molecular Mechanism of a Peanut Protein-Derived ACE-Inhibitory Peptide

Aimin Shi, Hongzhi Liu, [ ... ], Benu Adhikari

Inhibition of α-Synuclein Fibrillization by Dopamine Is Mediated by Interactions with Five C-Terminal Residues and with E83 in the NAC Region

Fernando E. Herrera, Alessandra Chesi, [ ... ], Paolo Carloni

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

Unprocessed Viral DNA Could Be the Primary Target of the HIV-1 Integrase Inhibitor Raltegravir

Farah F. Ammar, Safwat Abdel-Azeim, [ ... ], Serge Fermandjian

Structural and Functional Similarities between Osmotin from Nicotiana Tabacum Seeds and Human Adiponectin

Marco Miele, Susan Costantini, Giovanni Colonna

Molecular modeling simulation studies reveal new potential inhibitors against HPV E6 protein

Joel Ricci-López, Abraham Vidal-Limon, [ ... ], Sergio Aguila

Comparative Analyses of Lipoprotein Lipase, Hepatic Lipase, and Endothelial Lipase, and Their Binding Properties with Known Inhibitors

Ziyun Wang, Shen Li, [ ... ], Zhenming Liu

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