Results 271 to 280 of about 77,593 (305)

Role of Water in Molecular Docking Simulations of Cytochrome P450 2D6

Journal of Chemical Information and Modeling, 2009
Active-site water molecules form an important component in biological systems, facilitating promiscuous binding or an increase in specificity and affinity. Taking water molecules into account in computational approaches to drug design or site-of-metabolism predictions is currently far from straightforward.
Rita Santos, Jozef Hritz, Chris Oostenbrink   +2 more
openaire   +2 more sources

Molecular modeling, simulation and docking study of ebola virus glycoprotein

Journal of Molecular Graphics and Modelling, 2017
Ebola virus (EBOV) is a filamentous, enveloped, non-segmented, negative-strand ribonucleic acid (RNA) virus which belongs to family Filoviridae. Ebola virus includes different glycoproteins each of which plays their roles in different aspects of viral life cycle. In this study secreted glycoprotein (Q7T9E0) of Ebola virus was acquired from Uniprot. The
Nasir, Ahmad, Aqsa, Farman, Syed Lal, Badshah, Ata, Ur Rahman, Haroon, Ur Rashid, Khalid, Khan   +5 more
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Simulating molecular docking with haptics. [PDF]

, 2015
Intermolecular binding underlies various metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow the study of the binding process.
openaire   +1 more source

Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ

Journal of Molecular Modeling
Human estrogen-related receptor γ (hERRγ) is a key protein involved in various endocrines and metabolic signaling. Numerous environmental endocrine-disrupting chemicals (EDCs) can impact related physiological activities through receptor signaling pathways.
Ying, Sun, Lin, Chen, Bing, Zhao, Ruige, Wang   +3 more
openaire   +2 more sources

Refactoring the Molecular Docking Simulation for Heterogeneous, Manycore Processors Systems

2017 IEEE International Symposium on Parallel and Distributed Processing with Applications and 2017 IEEE International Conference on Ubiquitous Computing and Communications (ISPA/IUCC), 2017
This paper presents a scalable design and implementation of the molecular docking application DOCK for a large-scale high performance computing system, the Sunway TaihuLight supercomputer, which provisions a heterogeneous, manycore processor architecture that consists of management processing elements (MPEs) and clusters of computing processing ...
Junshi Chen 0003, Han Lin, Weihao Liang, Yang Yu, Wenting Han, Hong An, Yong Chen 0001, Xin Liu 0081   +7 more
openaire   +1 more source

Molecular Dynamics Simulation and Docking of MUC1 O-Glycopeptide

Advances in computer performance and computational simulations allow increasing sophistication in applications in biological systems. Molecular dynamics (MD) simulations are especially suitable for studying conformation, dynamics, and interaction of flexible biomolecules such as free glycans and glycopeptides.
Ryoka, Kokubu, Shiho, Ohno, Noriyoshi, Manabe, Yoshiki, Yamaguchi   +3 more
openaire   +2 more sources

Molecular docking, 3D-QASR and molecular dynamics simulations of benzimidazole Pin1 inhibitors

Physical Chemistry Chemical Physics
Molecular docking, 3D-QSAR, dynamics simulations, free energy and decomposition calculation between Pin1 protein and benzimidazole Pin1 inhibitors.
Min Liu, Bingli Wang, Huan Liu, Haolun Xia, Lina Ding   +4 more
openaire   +2 more sources

Molecular docking and molecular dynamics simulation studies on PLCE1 encoded protein

Journal of Molecular Structure, 2019
Abstract Phospholipase C epsilon gene (PLCE1) is encoded the 1-phosphatidylinositol 4,5- bisphosphate phosphodiesterase ɛ-1 protein. This protein is characterized by the fetal onset of enormous proteinuria following by severe steroid resistance nephrotic syndrome (SRNS). The mutation position is located on the PIPLC_X domain of PLCE1 encoded protein.
Satya Narayan Sahu, Subrat Kumar Pattanayak   +1 more
openaire   +1 more source

Molecular docking and molecular dynamics simulation

2022
Sakshi Singh, Qanita Bani Baker, Dev Bukhsh Singh   +2 more
openaire   +1 more source

Application Repository and Science Gateway for Running Molecular Docking and Dynamics Simulations

2012
Molecular docking and dynamics studies are of considerable importance in a range of disciplines including molecular biology, drug design, environmental studies, psychology, etc. Using in silico tools to support or even to substitute wet laboratory work could help better focusing the laboratory experiments resulting not only in considerable saving of ...
Gábor Terstyánszky, Tamás Kiss, Tamas Kukla, Zsolt Lichtenberger, Stephen C. Winter, Pamela Greenwell, Sharron McEldowney, Hans Heindl   +7 more
openaire   +2 more sources