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Molecular dynamics

Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis

Santosh Basnet, Madhav Prasad Ghimire, [ ... ], Achyut Adhikari

Mapping the Structural and Dynamical Features of Multiple p53 DNA Binding Domains: Insights into Loop 1 Intrinsic Dynamics

Suryani Lukman, David P. Lane, Chandra S. Verma

Human Sirt-1: Molecular Modeling and Structure-Function Relationships of an Unordered Protein

Ida Autiero, Susan Costantini, Giovanni Colonna

Lestaurtinib Inhibits Histone Phosphorylation and Androgen-Dependent Gene Expression in Prostate Cancer Cells

Jens Köhler, German Erlenkamp, [ ... ], Manfred Jung

Structural Insights into Human Peroxisome Proliferator Activated Receptor Delta (PPAR-Delta) Selective Ligand Binding

Fernanda A. H. Batista, Daniela B. B. Trivella, [ ... ], Igor Polikarpov

Similarity Measures for Protein Ensembles

Kresten Lindorff-Larsen, Jesper Ferkinghoff-Borg

Functional Motions of Candida antarctica Lipase B: A Survey through Open-Close Conformations

Mohamad Reza Ganjalikhany, Bijan Ranjbar, Amir Hossein Taghavi, Tahereh Tohidi Moghadam

The Impact of Small Molecule Binding on the Energy Landscape of the Intrinsically Disordered Protein C-Myc

Julien Michel, Rémi Cuchillo

Modulation of Alpha-Synuclein Aggregation by Dopamine Analogs

Diane Latawiec, Fernando Herrera, [ ... ], Giuseppe Legname

Comparing Molecular Dynamics Force Fields in the Essential Subspace

Fernando Martín-García, Elena Papaleo, [ ... ], Kresten Lindorff-Larsen

EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay

Tobias Kroeger, Benedikt Frieg, [ ... ], Holger Gohlke

Experimental, molecular docking and molecular dynamic studies of natural products targeting overexpressed receptors in breast cancer

Mohammad Sadegh Taghizadeh, Ali Niazi, Ali Moghadam, Alireza Afsharifar

Automatic Identification of Mobile and Rigid Substructures in Molecular Dynamics Simulations and Fractional Structural Fluctuation Analysis

Leandro Martínez

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