Anti-dengue virus activity of scytovirin and evaluation of point mutation effects by molecular dynamics and binding free energy calculations

Energy Calculations ◽

Virus Activity ◽

Investigating the Selectivity of Allosteric Inhibitors for Mutant T790M EGFR over Wild Type Using Molecular Dynamics and Binding Free Energy Calculations

ACS Omega ◽

10.1021/acsomega.8b03256 ◽

2018 ◽

Vol 3 (12) ◽

pp. 16556-16562 ◽

Cited By ~ 2

Author(s):

Annachiara Tinivella ◽

Giulio Rastelli

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Wild Type ◽

Allosteric Inhibitors ◽

Energy Calculations ◽

Computational investigation of the HIV-1 Rev multimerization using molecular dynamics simulations and binding free energy calculations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.24057 ◽

2012 ◽

Vol 80 (6) ◽

pp. 1633-1646 ◽

Cited By ~ 6

Author(s):

Tom Venken ◽

Dirk Daelemans ◽

Marc De Maeyer ◽

Arnout Voet

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Computational Investigation ◽

Energy Calculations ◽

Dynamics Simulations ◽

Hiv 1

Revealing binding selectivity of ligands toward murine double minute 2 and murine double minute X based on molecular dynamics simulations and binding free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1695671 ◽

2019 ◽

Vol 38 (17) ◽

pp. 5081-5094 ◽

Cited By ~ 1

Author(s):

Shuhua Shi ◽

Kai Sui ◽

Weizhe Liu ◽

Yanzi Lei ◽

Shaolong Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Energy Calculations ◽

Double Minute ◽

Murine Double Minute ◽

Dynamics Simulations

Molecular dynamics guided insight, binding free energy calculations and pharmacophore-based virtual screening for the identification of potential VEGFR2 inhibitors

Journal of Receptors and Signal Transduction ◽

10.1080/10799893.2019.1690509 ◽

2019 ◽

Vol 39 (5-6) ◽

pp. 415-433

Author(s):

Ekta Rathi ◽

Avinash Kumar ◽

Suvarna G. Kini

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Virtual Screening ◽

Binding Free Energy ◽

Energy Calculations ◽

Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials

Biophysical Journal ◽

10.1529/biophysj.106.084301 ◽

2006 ◽

Vol 91 (8) ◽

pp. 2798-2814 ◽

Cited By ~ 234

Author(s):

Jiyao Wang ◽

Yuqing Deng ◽

Benoît Roux

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Energy Calculations ◽

Dynamics Simulations ◽

Absolute Binding Free Energy

Insights into amprenavir resistance in E35D HIV-1 protease mutation from molecular dynamics and binding free-energy calculations

Journal of Molecular Modeling ◽

10.1007/s00894-006-0121-3 ◽

2006 ◽

Vol 13 (2) ◽

pp. 297-304 ◽

Cited By ~ 29

Author(s):

Heike Meiselbach ◽

Anselm H. C. Horn ◽

Thomas Harrer ◽

Heinrich Sticht

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Energy Calculations ◽

Hiv 1

Identifying the Interaction of Vancomycin With Novel pH-Responsive Lipids as Antibacterial Biomaterials Via Accelerated Molecular Dynamics and Binding Free Energy Calculations

Cell Biochemistry and Biophysics ◽

10.1007/s12013-017-0786-5 ◽

2017 ◽

Vol 76 (1-2) ◽

pp. 147-159 ◽

Cited By ~ 2

Author(s):

Shaimaa Ahmed ◽

Suresh B. Vepuri ◽

Mahantesh Jadhav ◽

Rahul S. Kalhapure ◽

Thirumala Govender

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Ph Responsive ◽

Energy Calculations ◽

Accelerated Molecular Dynamics ◽

Effects of single-walled carbon nanotube on the conformation of human hepcidin: molecular dynamics simulation and binding free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1477624 ◽

2018 ◽

Vol 37 (8) ◽

pp. 2125-2132 ◽

Cited By ~ 3

Author(s):

Reza Rasoolzadeh ◽

Faramarz Mehrnejad ◽

Majid Taghdir ◽

Parichehreh Yaghmaei

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Carbon Nanotube ◽

Molecular Dynamics Simulation ◽

Binding Free Energy ◽

Dynamics Simulation ◽

Single Walled Carbon Nanotube ◽

Energy Calculations ◽

Faculty Opinions recommendation of Absolute binding free energy calculations using molecular dynamics simulations with restraining potentials.

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

10.3410/f.1047901.497924 ◽

2006 ◽

Author(s):

Jeffry Madura

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Energy Calculations ◽

Dynamics Simulations ◽

Absolute Binding Free Energy

Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.340160303 ◽

1993 ◽

Vol 16 (3) ◽

pp. 226-245 ◽

Cited By ~ 139

Author(s):

Shuichi Miyamoto ◽

Peter A. Kollman

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Free Energy Perturbation ◽

Energy Calculations ◽

Relative Binding ◽

Energy Perturbation