Molecular insights into substrate binding mechanism of undecaprenyl pyrophosphate with membrane integrated phosphatidyl glycerophosphate phosphatase B (PgpB) using molecular dynamics simulation approach

Manish Kesherwani; Devadasan Velmurugan

doi:10.1080/07391102.2018.1449666

Molecular insights into substrate binding mechanism of undecaprenyl pyrophosphate with membrane integrated phosphatidyl glycerophosphate phosphatase B (PgpB) using molecular dynamics simulation approach

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1449666 ◽

2018 ◽

Vol 37 (4) ◽

pp. 1062-1089 ◽

Cited By ~ 2

Author(s):

Manish Kesherwani ◽

Devadasan Velmurugan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Substrate Binding ◽

Dynamics Simulation ◽

Simulation Approach ◽

Binding Mechanism

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Investigating the substrate binding mechanism of sulfotransferase 2A1 based on substrate tunnel analysis: a molecular dynamics simulation study

Journal of Molecular Modeling ◽

10.1007/s00894-016-3041-x ◽

2016 ◽

Vol 22 (8) ◽

Author(s):

Li Zhao ◽

Pupu Zhang ◽

Shiyang Long ◽

Linlin Wang ◽

Hanyong Jin ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Substrate Binding ◽

Dynamics Simulation ◽

Binding Mechanism ◽

Tunnel Analysis

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Elucidation of binding mechanism of stigmasterol with human serum albumin: a biophysical and molecular dynamics simulation approach

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1968498 ◽

2021 ◽

pp. 1-13

Author(s):

Daniel Pushparaju Yeggoni ◽

Shreya Dubey ◽

Yusuf Zamal Mohammad ◽

Aparna Rachamallu ◽

Rajagopal Subramanyam

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Dynamics Simulation ◽

Simulation Approach ◽

Binding Mechanism

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Rational Design and Engineering of a Mutant Variant of Urate Oxidase as a Therapeutic Enzyme: A Molecular Dynamics Simulation Approach

Current Computer - Aided Drug Design ◽

10.2174/1573409912666160906093025 ◽

2017 ◽

Vol 13 (1) ◽

pp. 30-38

Author(s):

Sajjad Ahrari ◽

Fatemeh Dabbagh ◽

Sobhan Ahrari ◽

Younes Ghasemi ◽

Navid Mogharrab ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rational Design ◽

Dynamics Simulation ◽

Urate Oxidase ◽

Simulation Approach ◽

Mutant Variant

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Distribution and Transport of CO2 in Hydrated Hyperbranched Poly(ethylenimine) Membranes: A Molecular Dynamics Simulation Approach

ACS Omega ◽

10.1021/acsomega.0c05923 ◽

2021 ◽

Vol 6 (4) ◽

pp. 3390-3398

Author(s):

Kyung Il Kim ◽

Robin Lawler ◽

Hyun June Moon ◽

Pavithra Narayanan ◽

Miles A. Sakwa-Novak ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Approach ◽

Hyperbranched Poly

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Interaction of water with α,α-trehalose in solution: molecular dynamics simulation approach

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9949002731 ◽

1994 ◽

Vol 90 (18) ◽

pp. 2731-2735 ◽

Cited By ~ 90

Author(s):

Maria C. Donnamaria ◽

Eduardo I. Howard ◽

J. Raul Grigera

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Approach

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Investigation on the Interaction of Dabrafenib with Human Serum Albumin Using Combined Experiment and Molecular Dynamics Simulation: Exploring the Binding Mechanism, Esterase-like Activity, and Antioxidant Activity

Molecular Pharmaceutics ◽

10.1021/acs.molpharmaceut.8b00806 ◽

2018 ◽

Vol 15 (12) ◽

pp. 5637-5645 ◽

Cited By ~ 2

Author(s):

Zili Suo ◽

Xinnuo Xiong ◽

Qiaomei Sun ◽

Ludan Zhao ◽

Peixiao Tang ◽

...

Keyword(s):

Molecular Dynamics ◽

Antioxidant Activity ◽

Molecular Dynamics Simulation ◽

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Dynamics Simulation ◽

Binding Mechanism

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Investigation of binding mechanism and downregulation of elacestrant for wild and L536S mutant estrogen receptor‐α through molecular dynamics simulation and binding free energy analysis

Journal of Computational Chemistry ◽

10.1002/jcc.26076 ◽

2019 ◽

Vol 41 (2) ◽

pp. 97-109 ◽

Cited By ~ 1

Author(s):

Kalaiarasi Chinnasamy ◽

Manjula Saravanan ◽

Kumaradhas Poomani

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Estrogen Receptor ◽

Molecular Dynamics Simulation ◽

Energy Analysis ◽

Binding Free Energy ◽

Estrogen Receptor Α ◽

Dynamics Simulation ◽

Binding Mechanism ◽

Free Energy Analysis

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Characterization of the molten globule state of retinol-binding protein using a molecular dynamics simulation approach

FEBS Journal ◽

10.1111/j.1742-4658.2005.04898.x ◽

2005 ◽

Vol 272 (18) ◽

pp. 4826-4838 ◽

Cited By ~ 8

Author(s):

Emanuele Paci ◽

Lesley H. Greene ◽

Rachel M. Jones ◽

Lorna J. Smith

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Binding Protein ◽

Molten Globule ◽

Retinol Binding Protein ◽

Dynamics Simulation ◽

Simulation Approach ◽

Molten Globule State

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Effect of monomeric sequence on transport properties of d-glucose and ascorbic acid in poly(VP-co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach

Theoretical Chemistry Accounts ◽

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2012 ◽

Vol 131 (4) ◽

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Author(s):

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Wonsang Koh ◽

Giuseppe F. Brunello ◽

Ji Il Choi ◽

David G. Bucknall ◽

...

Keyword(s):

Molecular Dynamics ◽

Ascorbic Acid ◽

Molecular Dynamics Simulation ◽

Transport Properties ◽

Dynamics Simulation ◽

Simulation Approach ◽

Water Contents

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In Silico Mutation and Binding Studies of Human FVIIa γ-Carboxyglutamic Acid-Domain to Endothelial Protein C Receptor: A Molecular Dynamics Simulation Approach

ACS Omega ◽

10.1021/acsomega.8b02647 ◽

2019 ◽

Vol 4 (1) ◽

pp. 496-508

Author(s):

Suparna Banerjee ◽

Ramesh Prasad ◽

Prosenjit Sen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

In Silico ◽

Protein C ◽

Dynamics Simulation ◽

Simulation Approach ◽

Endothelial Protein C Receptor ◽

Binding Studies ◽

Carboxyglutamic Acid ◽

Acid Domain

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