Results 21 to 30 of about 107,002 (300)
GPU Accelerated Molecular Docking Simulation with Genetic Algorithms [PDF]
, 2016 The final publication is available at Springer via https://doi.org/10.1007/978-3-319-31153-1_10 [Abstract] Receptor-Ligand Molecular Docking is a very computationally expensive process used to predict possible drug candidates for many diseases. A faster docking technique would help life scientists to discover better therapeutics with less effort and ...
Altuntas, Serkan +2 more
openaire +4 more sources
Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]
, 2015 Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia +10 more
core +4 more sources
Molecules, 2023 Coffee became a beverage that was in demand in the world and consequently produced millions of tons of coffee byproducts namely coffee silverskin (CS).
Clarin Hayes +12 more
doaj +1 more source
Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]
, 2011 The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong +7 more
core +2 more sources
Pyrone-based inhibitors of metalloproteinase types 2 and 3 may work as conformation-selective inhibitors. [PDF]
, 2011 Matrix metalloproteinases are zinc-containing enzymes capable of degrading all components of the extracellular matrix. Owing to their role in human disease, matrix metalloproteinase have been the subject of extensive study.
de Oliveira, César AF +2 more
core +1 more source
Drug Target Insights, 2017 Dengue fever is still a major threat worldwide, approximately threatening two-fifths of the world’s population in tropical and subtropical countries. Nonstructural protein 5 (NS5) methyltransferase enzyme plays a vital role in the process of messenger ...
Usman Sumo Friend Tambunan +6 more
doaj +1 more source
Marine Drugs, 2021 Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo +3 more
doaj +1 more source
Recent Advances in the Application of Molecular Simulation in Research on Cyclodextrin Inclusion [PDF]
Shipin Kexue, 2023 Cyclodextrin (CD) can form inclusion complexes with the guest molecule through supramolecular interaction, preserving or even enhancing the properties of the guest molecule. Molecular simulation is an important research tool to explore the interaction of
HUANG Juan, LI Taoting, YU Haiyan, CHEN Chen, YUAN Haibin, TIAN Huaixiang
doaj +1 more source
Deciphering PD1 activation mechanism from molecular docking and molecular dynamic simulations [PDF]
, 2021 AbstractThe activation of T cells is normally accompanied by inhibitory mechanisms within which the PD1 receptor stands out. Upon binding the ligands PDL1 and PDL2, PD1 drives T cells to an unresponsive state called exhaustion characterized by a markedly decreased capacity to exert effector functions.
Luis F. Ponce +3 more
openaire +1 more source
Searching for New Leads to Treat Epilepsy: Target-Based Virtual Screening for the Discovery of Anticonvulsant Agents [PDF]
, 2018 The purpose of this investigation is to contribute to the development of new anticonvulsant drugs to treat patients with refractory epilepsy. We applied a virtual screening protocol that involved the search into molecular databases of new compounds and ...
Bruno Blanch, Luis Enrique +8 more
core +2 more sources