An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19

Simulation Study ◽

In Silico ◽

An in-Silico Approach to Understanding the Structure-Function: A Molecular Dynamics Simulation Study of Rand Serine Protease Properties from Bacillus Subtilis in Aqueous Solvents

Advances in Biotechnology & Microbiology ◽

10.19080/aibm.2019.12.555834 ◽

2019 ◽

Vol 12 (2) ◽

Author(s):

Raja Noor Zaliha Raja Abd Rahman

Keyword(s):

Molecular Dynamics ◽

Bacillus Subtilis ◽

Structure Function ◽

Serine Protease ◽

Simulation Study ◽

In Silico ◽

Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation study

10.1080/07391102.2020.1779818 ◽

2020 ◽

pp. 1-13 ◽

Cited By ~ 14

Author(s):

Rajesh Ghosh ◽

Ayon Chakraborty ◽

Ashis Biswas ◽

Snehasis Chowdhuri

Keyword(s):

Molecular Dynamics ◽

Green Tea ◽

Simulation Study ◽

In Silico ◽

Tea Polyphenols ◽

Dynamics Simulation ◽

Green Tea Polyphenols ◽

In Silico Docking ◽

Main Protease

In-silico identification of inhibitors against mutated BCR-ABL protein of chronic myeloid leukemia: a virtual screening and molecular dynamics simulation study

10.1080/07391102.2015.1110046 ◽

2016 ◽

Vol 34 (10) ◽

pp. 2171-2183 ◽

Cited By ~ 10

Author(s):

Himansu Kumar ◽

Utkarsh Raj ◽

Saurabh Gupta ◽

Pritish Kumar Varadwaj

Keyword(s):

Molecular Dynamics ◽

Chronic Myeloid Leukemia ◽

Virtual Screening ◽

Simulation Study ◽

In Silico ◽

Myeloid Leukemia ◽

Dynamics Simulation ◽

In Silico Identification

In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study

Journal of Molecular Modeling ◽

10.1007/s00894-020-04495-1 ◽

2020 ◽

Vol 26 (9) ◽

Author(s):

Jin-Young Park ◽

Yuno Lee ◽

Hee Jae Lee ◽

Yong-Soo Kwon ◽

Wanjoo Chun

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Simulation Study ◽

In Silico ◽

Dynamics Simulation ◽

Valeriana Officinalis ◽

In Silico Screening ◽

Gaba Aminotransferase

In silico based unraveling of New Delhi metallo-β-lactamase (NDM-1) inhibitors from natural compounds: a molecular docking and molecular dynamics simulation study

10.1080/07391102.2019.1627248 ◽

2019 ◽

Vol 38 (7) ◽

pp. 2093-2103 ◽

Cited By ~ 1

Author(s):

Mashihur Rahman ◽

Md. Khurshid Alam Khan

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Simulation Study ◽

In Silico ◽

Natural Compounds ◽

Dynamics Simulation ◽

New Delhi

In silico high-throughput virtual screening and molecular dynamics simulation study to identify inhibitor for AdeABC efflux pump of Acinetobacter baumannii

10.1080/07391102.2017.1317025 ◽

2017 ◽

Vol 36 (5) ◽

pp. 1182-1194 ◽

Cited By ~ 31

Author(s):

Privita Verma ◽

Monalisa Tiwari ◽

Vishvanath Tiwari

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Acinetobacter Baumannii ◽

High Throughput ◽

Simulation Study ◽

In Silico ◽

Efflux Pump ◽

Dynamics Simulation ◽

High Throughput Virtual Screening

Molecular dynamics simulation study of the response of polyurea to a shock

10.26226/morressier.5f5f8e69aa777f8ba5bd5f91 ◽

2020 ◽

Author(s):

Manva Manva

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Salient Structural Features of Human Lemur Tyrosine Kinase 3 (LMTK3) Domain from Molecular Dynamics Simulation Study

Current Biotechnology ◽

10.2174/2213529404666180125161856 ◽

2018 ◽

Vol 7 (4) ◽

pp. 309-316

Author(s):

Himakshi Sarma ◽

Venkata Satish Kumar Mattaparthi

Keyword(s):

Molecular Dynamics ◽

Tyrosine Kinase ◽

Simulation Study ◽

Structural Features ◽

Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 12

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: A molecular dynamics simulation study

Physical Review E ◽

10.1103/physreve.70.011804 ◽

2004 ◽

Vol 70 (1) ◽

Cited By ~ 11

Author(s):

Dmitry Bedrov ◽

Grant D. Smith ◽

Wolfgang Paul

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Pressure Dependence ◽

Structure Factor ◽