Molecular Dynamics Simulations on the Bioactive Molecule of hIAPP22–29 (NFGAILSS) and Rational Drug Design

Rational Drug Design ◽

Rational Drug ◽

Bioactive Molecule ◽

Incorporating Molecular Dynamics Simulations into Rational Drug Design: A Case Study on Influenza a Neuraminidases

Bioinformatics ◽

10.5772/52642 ◽

2012 ◽

Cited By ~ 1

Author(s):

Ly Le

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Influenza A ◽

Rational Drug Design ◽

Rational Drug ◽

Rational drug design via molecular dynamics simulations of HIV-1 protease inhibitor complexes

Journal de Chimie Physique ◽

10.1051/jcp/1991882551 ◽

1991 ◽

Vol 88 ◽

pp. 2551-2556 ◽

Cited By ~ 1

Author(s):

W Guba ◽

G Müller ◽

H Kessler

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Protease Inhibitor ◽

Rational Drug Design ◽

Rational Drug ◽

Dynamics Simulations ◽

Hiv 1

Rational Drug Design Via Molecular Dynamics Simulations of HIV-1 Protease Inhibitor Complexes

10.1063/1.41352 ◽

1991 ◽

Author(s):

W. Guba ◽

H. Kessler ◽

G. Muller

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Protease Inhibitor ◽

Rational Drug Design ◽

Rational Drug ◽

Dynamics Simulations ◽

Hiv 1

Molecular dynamics simulations of the interaction of Mouse and Torpedo acetylcholinesterase with covalent inhibitors explain their differential reactivity: Implications for drug design

Chemico-Biological Interactions ◽

10.1016/j.cbi.2019.06.028 ◽

2019 ◽

Vol 310 ◽

pp. 108715 ◽

Cited By ~ 4

Author(s):

Nellore Bhanu Chandar ◽

Irena Efremenko ◽

Israel Silman ◽

Jan M.L. Martin ◽

Joel L. Sussman

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Differential Reactivity ◽

Covalent Inhibitors ◽

Introductory Chapter: Molecular Docking and Molecular Dynamics Techniques to Achieve Rational Drug Design

Molecular Docking and Molecular Dynamics ◽

10.5772/intechopen.84200 ◽

2019 ◽

Author(s):

Amalia Stefaniu

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Drug Design ◽

Rational Drug Design ◽

Rational Drug

Restrained molecular dynamics simulations of HIV-1 protease: The first step in validating a new target for drug design

Biopolymers ◽

10.1002/bip.20497 ◽

2006 ◽

Vol 82 (3) ◽

pp. 272-284 ◽

Cited By ~ 41

Author(s):

Alexander L. Perryman ◽

Jung-Hsin Lin ◽

J. Andrew McCammon

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Dynamics Simulations ◽

Hiv 1 ◽

Restrained Molecular Dynamics

Insights into the Interaction Mechanism of Ligands with Aβ42 Based on Molecular Dynamics Simulations and Mechanics: Implications of Role of Common Binding Site in Drug Design for Alzheimer's Disease

Chemical Biology & Drug Design ◽

10.1111/cbdd.12555 ◽

2015 ◽

Vol 86 (4) ◽

pp. 805-812 ◽

Cited By ~ 14

Author(s):

Harish S. Kundaikar ◽

Mariam S. Degani

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Molecular Dynamics ◽

Drug Design ◽

Binding Site ◽

Interaction Mechanism ◽

Computer-Aided Perspective for the Design of Flexible HIV Non- Nucleoside Reverse Transcriptase Inhibitors (NNRTIs): de-novo Drug Design, Virtual Screening and Molecular Dynamics Simulations

Letters in Drug Design & Discovery ◽

10.2174/15701808113109990048 ◽

2014 ◽

Vol 11 (4) ◽

pp. 513-524 ◽

Cited By ~ 2

Author(s):

Suri Moonsamy ◽

Mahmoud Soliman

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Drug Design ◽

Reverse Transcriptase ◽

De Novo ◽

Reverse Transcriptase Inhibitors ◽

De Novo Drug Design ◽

Computer Aided ◽

Inhibition Mechanism of Indoleamine 2, 3-Dioxygenase 1 (IDO1) by Amidoxime Derivatives and Its Revelation in Drug Design: Comparative Molecular Dynamics Simulations

Frontiers in Molecular Biosciences ◽

10.3389/fmolb.2019.00164 ◽

2020 ◽

Vol 6 ◽

Cited By ~ 1

Author(s):

Xinyu Liu ◽

Yiwen Zhang ◽

Huaichuan Duan ◽

Qing Luo ◽

Wei Liu ◽

...

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Inhibition Mechanism ◽

Indoleamine 2 ◽

Application of Drug-Perturbed Essential Dynamics/Molecular Dynamics (ED/MD) to Virtual Screening and Rational Drug Design

Journal of Chemical Theory and Computation ◽

10.1021/ct300223c ◽

2012 ◽

Vol 8 (7) ◽

pp. 2204-2214 ◽

Cited By ~ 9

Author(s):

Rima Chaudhuri ◽

Oliver Carrillo ◽

Charles Anthony Laughton ◽

Modesto Orozco

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Drug Design ◽

Rational Drug Design ◽

Essential Dynamics ◽

Rational Drug