Molecular dynamics simulations provide structural insight into binding of cyclic dinucleotides to human STING protein

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1942213 ◽

2021 ◽

pp. 1-15

Author(s):

Zahra Aliakbar Tehrani ◽

Lubomír Rulíšek ◽

Jiří Černý

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Cyclic Dinucleotides ◽

Structural Insight ◽

Dynamics Simulations ◽

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Structural insight into epothilones antitumor activity based on the conformational preferences and tubulin binding modes of epothilones A and B obtained from molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2014.911702 ◽

2014 ◽

Vol 33 (4) ◽

pp. 789-803 ◽

Author(s):

Verónica A. Jiménez ◽

Joel B. Alderete ◽

Karen R. Navarrete

Keyword(s):

Molecular Dynamics ◽

Antitumor Activity ◽

Molecular Dynamics Simulations ◽

Binding Modes ◽

Conformational Preferences ◽

Tubulin Binding ◽

Structural Insight ◽

Dynamics Simulations ◽

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Structural insight into antisense gapmer-RNA oligomer duplexes through molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1498390 ◽

2018 ◽

Vol 37 (11) ◽

pp. 2823-2836 ◽

Author(s):

Mallikarjunachari V. N. Uppuladinne ◽

Uddhavesh B. Sonavane ◽

Ramesh Ch. Deka ◽

Rajendra R. Joshi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Insight ◽

Dynamics Simulations ◽

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NMR-detected hydrogen exchange and molecular dynamics simulations provide structural insight into fibril formation of prion protein fragment 106-126

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.2433563100 ◽

2003 ◽

Vol 100 (25) ◽

pp. 14790-14795 ◽

Author(s):

K. Kuwata ◽

T. Matumoto ◽

H. Cheng ◽

K. Nagayama ◽

T. L. James ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Prion Protein ◽

Hydrogen Exchange ◽

Fibril Formation ◽

Protein Fragment ◽

Structural Insight ◽

Dynamics Simulations ◽

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Structural insight into selective phosphodiesterase 4B inhibitors: pharmacophore-based virtual screening, docking, and molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2016.1183520 ◽

2016 ◽

Vol 35 (6) ◽

pp. 1339-1349 ◽

Author(s):

Vidushi Sharma ◽

Sharad Wakode

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Molecular Dynamics Simulations ◽

Structural Insight ◽

Dynamics Simulations ◽

Phosphodiesterase 4B ◽

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Structural insight into GRIP1-PDZ6 in Alzheimer’s disease: study from protein expression data to molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2016.1214085 ◽

2016 ◽

Vol 35 (10) ◽

pp. 2235-2247 ◽

Author(s):

Paulami Chatterjee ◽

Debjani Roy

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Molecular Dynamics ◽

Protein Expression ◽

Molecular Dynamics Simulations ◽

Expression Data ◽

Structural Insight ◽

Dynamics Simulations ◽

Disease Study ◽

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Faculty Opinions recommendation of Hydration interaction between phospholipid membranes: insight into different measurement ensembles from atomistic molecular dynamics simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.718205837.793488403 ◽

2013 ◽

Author(s):

Nathan Baker ◽

Jaehun Chun

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phospholipid Membranes ◽

Dynamics Simulations ◽

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Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽

10.1039/d1ra00127b ◽

2021 ◽

Vol 11 (15) ◽

pp. 8718-8729

Author(s):

Jixue Sun ◽

Meijiang Liu ◽

Na Yang

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Molecular Dynamics Simulations ◽

Molecular Simulation ◽

Simulation Study ◽

Receptor Recognition ◽

Dynamics Simulations ◽

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

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Molecular Insight into Cu2+-Induced Conformational Transitions of Amyloid β-Protein from Fast Kinetic Analysis and Molecular Dynamics Simulations

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.0c00502 ◽

2021 ◽

Author(s):

Shaoying Xu ◽

Wenjuan Wang ◽

Xiaoyan Dong ◽

Yan Sun

Keyword(s):

Molecular Dynamics ◽

Kinetic Analysis ◽

Molecular Dynamics Simulations ◽

Conformational Transitions ◽

Amyloid Β Protein ◽

Fast Kinetic ◽

Dynamics Simulations ◽

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Insight into the stabilization of A-DNA by specific ion association: spontaneous B-DNA to A-DNA transitions observed in molecular dynamics simulations of d[ACCCGCGGGT]2 in the presence of hexaamminecobalt(III)

Structure ◽

10.1016/s0969-2126(97)00282-7 ◽

1997 ◽

Vol 5 (10) ◽

pp. 1297-1311 ◽

Author(s):

Thomas E Cheatham ◽

Peter A Kollman

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Ion Association ◽

Dynamics Simulations ◽

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Atomistic Simulation of Volumetric Properties of Epoxy Networks: Effect of Monomer Length

Soft Matter ◽

10.1039/d1sm01128f ◽

2021 ◽

Author(s):

Ketan S. Khare ◽

Cameron F Abrams

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Atomistic Simulation ◽

Volumetric Properties ◽

Epoxy Networks ◽

Design Requirements ◽

Dynamics Simulations ◽

Properties of epoxy thermosets can be varied broadly to suit design requirements by altering the chemistry of the component agents. Atomistically-detailed molecular dynamics simulations are well-suited for molecular insight into...

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