Molecular Dynamics of Proteins

Molecular dynamics refers to a computer simulation method that enables the study of physical movements of molecules and atoms. Here is the latest research on molecular dynamics simulation of proteins.

September 17, 2020
Open Access

Interaction Modes of Microsomal Cytochrome P450s with Its Reductase and the Role of Substrate Binding

International Journal of Molecular Sciences
Francisco EstevesMichel Kranendonk
September 16, 2020

Sila-Ibuprofen

Journal of Medicinal Chemistry
Florian KleemissJens Beckmann
September 14, 2020

The cut-off effect of n-alcohols in lipid rafts: A lipid-dependent phenomenon☆

Journal of Molecular Graphics & Modelling
Patricio A Zapata-MorinJ C Ruiz-Suárez
September 17, 2020
Open Access

Theory and simulation of open systems out of equilibrium

The Journal of Chemical Physics
R Ebrahimi ViandL Delle Site
September 15, 2020

Potential protease inhibitors and their combinations to block SARS-CoV-2

Journal of Biomolecular Structure & Dynamics
Chandran S AbhinandPerumana R Sudhakaran
September 15, 2020

Discovery of Dual FGFR4 and EGFR Inhibitors by Machine Learning and Biological Evaluation

Journal of Chemical Information and Modeling
Xingye ChenYanmin Zhang
September 16, 2020
Open Access

The solution structure of the complement deregulator FHR5 reveals a compact dimer and provides new insights into CFHR5 nephropathy

The Journal of Biological Chemistry
Nilufar Kadkhodayi-KholghiStephen J Perkins
September 17, 2020

Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics

Journal of the American Chemical Society
Laura C WatkinsGregory A Voth
September 17, 2020
Open Access

Oxidation induced restructuring of Rh-Ga SCALMS model catalyst systems

The Journal of Chemical Physics
Haiko WittkämperChristian Papp
September 16, 2020

Regulation of blood-brain barrier integrity by microglia in health and disease: A therapeutic opportunity

Journal of Cerebral Blood Flow and Metabolism : Official Journal of the International Society of Cerebral Blood Flow and Metabolism
Patrick T Ronaldson, Thomas P Davis
September 17, 2020
Open Access

Dielectric constant of supercritical water in a large pressure-temperature range

The Journal of Chemical Physics
Rui HouDing Pan
September 17, 2020
Open Access

Agonist Binding and G Protein Coupling in Histamine H2 Receptor: A Molecular Dynamics Study

International Journal of Molecular Sciences
Marcus ConradHeinrich Sticht
September 13, 2020
Open Access

Distinct phosphorylation sites in a prototypical GPCR differently orchestrate β-arrestin interaction, trafficking, and signaling

Science Advances
Hemlata Dwivedi-AgnihotriArun K Shukla
September 12, 2020

Smac peptide and doxorubicin-encapsulated nanoparticles: design, preparation, computational molecular approach and in vitro studies on cancer cells

Journal of Biomolecular Structure & Dynamics
Mojgan NejabatMohammad Ramezani
September 16, 2020

Binding of raloxifene to human complement fragment 5a (h C5a): a perspective on cytokine storm and COVID19

Journal of Biomolecular Structure & Dynamics
Richa MishraSoumendra Rana
September 16, 2020

Exploring CIP2A modulators using multiple molecular modeling approaches

Journal of Biomolecular Structure & Dynamics
Shovonlal BhowmickAchintya Saha
September 17, 2020
Open Access

Development and initial applications of an e-ReaxFF description of Ag nanoclusters

The Journal of Chemical Physics
Benjamin EvangelistiAdri C T van Duin
September 14, 2020

In silico characterisation of olive phenolic compounds as potential cyclooxygenase modulators. Part 2

Journal of Molecular Graphics & Modelling
Julia LiangTom C Karagiannis

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