Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations

Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽

10.1039/d1ra00127b ◽

2021 ◽

Vol 11 (15) ◽

pp. 8718-8729

Author(s):

Jixue Sun ◽

Meijiang Liu ◽

Na Yang

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Molecular Simulation ◽

Simulation Study ◽

Receptor Recognition ◽

Dynamics Simulations ◽

Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

Static and dynamic structural analysis of a saturated solution of ZnBr2in water: Anomalous x‐ray diffraction and molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.471405 ◽

1996 ◽

Vol 104 (18) ◽

pp. 7239-7248 ◽

Cited By ~ 3

Author(s):

G. Löffler ◽

Th. Mager ◽

Ch. Gerner ◽

H. Schreiber ◽

H. Bertagnolli ◽

...

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Saturated Solution ◽

X Ray Diffraction ◽

X Ray ◽

Dynamics Simulations ◽

Dynamic Structural Analysis

Molecular dynamics simulations of the Ca2+-pump: a structural analysis

Physical Chemistry Chemical Physics ◽

10.1039/c2cp23002j ◽

2012 ◽

Vol 14 (10) ◽

pp. 3543 ◽

Cited By ~ 13

Author(s):

Anders Lervik ◽

Fernando Bresme ◽

Signe Kjelstrup

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Structural analysis of oligomeric and protofibrillar Aβ amyloid pair structures considering F20L mutation effects using molecular dynamics simulations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.25232 ◽

2017 ◽

Vol 85 (4) ◽

pp. 580-592 ◽

Cited By ~ 1

Author(s):

Myeongsang Lee ◽

Hyun Joon Chang ◽

Inchul Baek ◽

Sungsoo Na

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Aβ Amyloid ◽

Structural analysis of the inhibition of APRIL by TACI and BCMA through molecular dynamics simulations

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2012.11.002 ◽

2013 ◽

Vol 39 ◽

pp. 13-22 ◽

Cited By ~ 3

Author(s):

Maite González-Mendióroz ◽

Ana Belén Álvarez-Vázquez ◽

Jaime Rubio-Martinez

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Distinguishing Features of Aquaglyceroporin in Plasmodium Falciparum: Comparative Molecular Dynamics Simulations of Three Aquaporins

Biophysical Journal ◽

10.1016/j.bpj.2011.11.2478 ◽

2012 ◽

Vol 102 (3) ◽

pp. 452a ◽

Cited By ~ 1

Author(s):

Ravi Kumar Verma ◽

Alok Jain ◽

Ramasubbu Sankararamakrishnan

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Dynamics Simulations ◽

Distinguishing Features

Molecular Dynamics Simulations and Structural Analysis to Decipher Functional Impact of a Twenty Residue Insert in the Ternary Complex of Mus musculus TdT Isoform

PLoS ONE ◽

10.1371/journal.pone.0157286 ◽

2016 ◽

Vol 11 (6) ◽

pp. e0157286 ◽

Cited By ~ 1

Author(s):

Eshita Mutt ◽

Ramanathan Sowdhamini

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Mus Musculus ◽

Ternary Complex ◽

Functional Impact ◽

Multiple e-pharmacophore modelling pooled with high-throughput virtual screening, docking and molecular dynamics simulations to discover potential inhibitors of Plasmodium falciparum lactate dehydrogenase (PfLDH)

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1471417 ◽

2018 ◽

Vol 37 (7) ◽

pp. 1783-1799 ◽

Cited By ~ 10

Author(s):

Shalini Saxena ◽

Laxman Durgam ◽

Lalitha Guruprasad

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Lactate Dehydrogenase ◽

Virtual Screening ◽

High Throughput ◽

Pharmacophore Modelling ◽

Dynamics Simulations ◽

Potential Inhibitors ◽

High Throughput Virtual Screening

Structural analysis of F20L oligomeric and protofibrillar amyloid pair structures using molecular dynamics simulations

2016 IEEE Nanotechnology Materials and Devices Conference (NMDC) ◽

10.1109/nmdc.2016.7777124 ◽

2016 ◽

Author(s):

Hyun Joon Chang ◽

Myeongsang Lee ◽

Inchul Baek ◽

Yoonjung Kim ◽

Sungsoo Na

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Structural analysis of lead fullerene-based inhibitor bound to human immunodeficiency virus type 1 protease in solution from molecular dynamics simulations

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2007.03.013 ◽

2007 ◽

Vol 26 (2) ◽

pp. 558-570 ◽

Cited By ~ 19

Author(s):

Vannajan S. Lee ◽

Piyarat Nimmanpipug ◽

Ornjira Aruksakunwong ◽

Siriporn Promsri ◽

Pornthep Sompornpisut ◽

...

Keyword(s):

Molecular Dynamics ◽

Human Immunodeficiency Virus ◽

Structural Analysis ◽

Human Immunodeficiency Virus Type ◽

Virus Type ◽

Immunodeficiency Virus ◽