Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

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

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

Gözde Eskici, Mert Gur

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

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

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

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

Structure and Dynamics of Amyloid-β Segmental Polymorphisms

Workalemahu M. Berhanu, Ulrich H. E. Hansmann

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

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

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

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

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

Marco Miele, Susan Costantini, Giovanni Colonna

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

Mechanisms of Loss of Functions of Human Angiogenin Variants Implicated in Amyotrophic Lateral Sclerosis

Aditya K. Padhi, Hirdesh Kumar, [ ... ], James Gomes

Steered Molecular Dynamics Simulations Reveal the Likelier Dissociation Pathway of Imatinib from Its Targeting Kinases c-Kit and Abl

Li-Jun Yang, Jun Zou, [ ... ], Sheng-Yong Yang

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

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

Advertisement

Create a weekly email alert for: Molecular dynamics

You can change these options by clicking profile then "Alerts and Notifications"