Homology modeling and molecular dynamics provide structural insights into tospovirus nucleoprotein

Rayane Nunes Lima; Muhammad Faheem; João Alexandre Ribeiro Gonçalves Barbosa; Marcelo Depólo Polêto; Hugo Verli; Fernando Lucas Melo; Renato Oliveira Resende

doi:10.1186/s12859-016-1339-4

Homology modeling and molecular dynamics provide structural insights into tospovirus nucleoprotein

BMC Bioinformatics ◽

10.1186/s12859-016-1339-4 ◽

2016 ◽

Vol 17 (S18) ◽

Cited By ~ 6

Author(s):

Rayane Nunes Lima ◽

Muhammad Faheem ◽

João Alexandre Ribeiro Gonçalves Barbosa ◽

Marcelo Depólo Polêto ◽

Hugo Verli ◽

...

Keyword(s):

Molecular Dynamics ◽

Homology Modeling ◽

Structural Insights

Download Full-text

Structural insights into the camel milk lactoperoxidase: Homology modeling and molecular dynamics simulation studies

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.10.008 ◽

2019 ◽

Vol 86 ◽

pp. 43-51 ◽

Cited By ~ 3

Author(s):

Ishfaq A. Sheikh ◽

Essam H. Jiffri ◽

Ghulam Md Ashraf ◽

Mohammad A. Kamal

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Dynamics Simulation ◽

Camel Milk ◽

Simulation Studies ◽

Structural Insights

Download Full-text

Structural insights into human microsomal epoxide hydrolase by combined homology modeling, molecular dynamics simulations, and molecular docking calculations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.25251 ◽

2017 ◽

Vol 85 (4) ◽

pp. 720-730 ◽

Cited By ~ 5

Author(s):

Patricia Saenz-Méndez ◽

Aline Katz ◽

María Lucía Pérez-Kempner ◽

Oscar N. Ventura ◽

Marta Vázquez

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Epoxide Hydrolase ◽

Microsomal Epoxide Hydrolase ◽

Docking Calculations ◽

Dynamics Simulations ◽

Structural Insights

Download Full-text

Integrated Computational Tools for Identification of CCR5 Antagonists as Potential HIV-1 Entry Inhibitors: Homology Modeling, Virtual Screening, Molecular Dynamics Simulations and 3D QSAR Analysis

Molecules ◽

10.3390/molecules19045243 ◽

2014 ◽

Vol 19 (4) ◽

pp. 5243-5265 ◽

Cited By ~ 7

Author(s):

Suri Moonsamy ◽

Radha Dash ◽

Mahmoud Soliman

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Homology Modeling ◽

3D Qsar ◽

Computational Tools ◽

Qsar Analysis ◽

Entry Inhibitors ◽

Ccr5 Antagonists ◽

Dynamics Simulations ◽

Hiv 1

Download Full-text

In silico profiling and structural insights of zinc metal ion on O6-methylguanine methyl transferase and its interactions using molecular dynamics approach

Journal of Molecular Modeling ◽

10.1007/s00894-020-04631-x ◽

2021 ◽

Vol 27 (2) ◽

Author(s):

Marzieh Gharouni ◽

Hamid Mosaddeghi ◽

Jamshid Mehrzad ◽

Ali Es-haghi ◽

Alireza Motavalizadehkakhky

Keyword(s):

Molecular Dynamics ◽

In Silico ◽

Metal Ion ◽

Methyl Transferase ◽

Zinc Metal ◽

Structural Insights

Download Full-text

In silico profiling and structural insights of missense mutations in RET protein kinase domain by molecular dynamics and docking approach

Molecular BioSystems ◽

10.1039/c3mb70427k ◽

2014 ◽

Vol 10 (3) ◽

pp. 421-436 ◽

Cited By ~ 18

Author(s):

C. George Priya Doss ◽

B. Rajith ◽

Chiranjib Chakraboty ◽

V. Balaji ◽

R. Magesh ◽

...

Keyword(s):

Molecular Dynamics ◽

Protein Kinase ◽

In Silico ◽

Kinase Domain ◽

Missense Mutations ◽

Protein Kinase Domain ◽

Docking Approach ◽

Structural Insights

Download Full-text

Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design

Journal of Molecular Modeling ◽

10.1007/s00894-015-2586-4 ◽

2015 ◽

Vol 21 (3) ◽

Cited By ~ 5

Author(s):

Paulomi Paul ◽

Abhishek Chowdhury ◽

Anupam Das Talukdar ◽

Manabendra Dutta Choudhury

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Molecular Dynamics Simulation ◽

Drug Design ◽

Homology Modeling ◽

Antimalarial Drug ◽

Dynamics Simulation ◽

Insight Into

Download Full-text

Structural Insights into Self-Assembled Aerosol-OT Aggregates in Aqueous Media Using Atomistic Molecular Dynamics

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c07136 ◽

2021 ◽

Author(s):

Anuradha Bhat ◽

Michael T. Harris ◽

Vance W. Jaeger

Keyword(s):

Molecular Dynamics ◽

Aqueous Media ◽

Aerosol Ot ◽

Self Assembled ◽

Structural Insights

Download Full-text

A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis

Molecular Diversity ◽

10.1007/s11030-009-9166-4 ◽

2009 ◽

Vol 14 (2) ◽

pp. 257-276 ◽

Cited By ~ 26

Author(s):

Serdar Durdagi ◽

Manthos G. Papadopoulos ◽

Panagiotis G. Zoumpoulakis ◽

Catherine Koukoulitsa ◽

Thomas Mavromoustakos

Keyword(s):

Molecular Dynamics ◽

Drug Design ◽

Homology Modeling ◽

Cannabinoid Receptors ◽

De Novo ◽

Computational Study ◽

Dynamics Analysis ◽

De Novo Drug Design

Download Full-text

Toward Selective Histone Deacetylase Inhibitor Design: Homology Modeling, Docking Studies, and Molecular Dynamics Simulations of Human Class I Histone Deacetylases

Journal of Medicinal Chemistry ◽

10.1021/jm0505011 ◽

2005 ◽

Vol 48 (22) ◽

pp. 6936-6947 ◽

Cited By ~ 146

Author(s):

Di-Fei Wang ◽

Paul Helquist ◽

Norbert L. Wiech ◽

Olaf Wiest

Keyword(s):

Molecular Dynamics ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Histone Deacetylase ◽

Histone Deacetylase Inhibitor ◽

Histone Deacetylases ◽

Docking Studies ◽

Human Class ◽

Deacetylase Inhibitor ◽

Dynamics Simulations

Download Full-text

Combining fragment homology modeling with molecular dynamics aims at prediction of Ca2+ binding sites in CaBPs

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-013-9668-0 ◽

2013 ◽

Vol 27 (8) ◽

pp. 697-705 ◽

Cited By ~ 5

Author(s):

ChunLi Pang ◽

TianGuang Cao ◽

JunWei Li ◽

MengWen Jia ◽

SuHua Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Homology Modeling ◽

Binding Sites

Download Full-text