Docking, QM/MM, and molecular dynamics simulations of the hexose transporter from Plasmodium falciparum (PfHT)

Hexose Transporter ◽

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

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

Identification of novel Plasmodium falciparum PI4KB inhibitors as potential anti-malarial drugs: Homology modeling, molecular docking and molecular dynamics simulations

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2019.03.010 ◽

2019 ◽

Vol 80 ◽

pp. 79-89 ◽

Cited By ~ 3

Author(s):

Mahmoud A.A. Ibrahim ◽

Alaa H.M. Abdelrahman ◽

Alaa M.A. Hassan

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Molecular Docking ◽

Homology Modeling ◽

Atomic Resolution Homology Models and Molecular Dynamics Simulations of Plasmodium falciparum Tubulins

ACS Omega ◽

10.1021/acsomega.1c01988 ◽

2021 ◽

Author(s):

Kanipakam Hema ◽

Shahzaib Ahamad ◽

Hemant Kumar Joon ◽

Rajan Pandey ◽

Dinesh Gupta

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Atomic Resolution ◽

Dynamics Simulations ◽

Homology Models

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

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.22068 ◽

2008 ◽

Vol 73 (2) ◽

pp. 440-457 ◽

Cited By ~ 14

Author(s):

Pedro A. Valiente ◽

Paulo R. Batista ◽

Amaury Pupo ◽

Tirso Pons ◽

Alfonso Valencia ◽

...

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Structural Analysis ◽

Identification of the natural compound inhibitors against Plasmodium falciparum plasmepsin-II via common feature based screening and molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1806110 ◽

2020 ◽

pp. 1-13

Author(s):

Anu Manhas ◽

Sujeet Kumar ◽

Prakash C. Jha

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Natural Compound ◽

Feature Based ◽

Plasmepsin Ii ◽

Molecular dynamics simulations of PfAQP from the malarial parasite Plasmodium falciparum

Molecular Medicine Reports ◽

10.3892/mmr.2012.822 ◽

2012 ◽

Cited By ~ 2

Author(s):

Yubao Cui

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Malarial Parasite ◽

Parasite Plasmodium ◽

Parasite Plasmodium Falciparum ◽

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases