Improving protein-ligand docking results with high-throughput molecular dynamics simulations
H Guterres, W Im - Journal of chemical information and modeling, 2020 - ACS Publications
Structure-based virtual screening relies on classical scoring functions that often fail to
reliably discriminate binders from nonbinders. In this work, we present a high-throughput …
reliably discriminate binders from nonbinders. In this work, we present a high-throughput …
[HTML][HTML] Discovery of new thiazolidine-2, 4-dione derivatives as potential VEGFR-2 inhibitors: In vitro and in silico studies
In this study, a series of seven novel 2, 4-dioxothiazolidine derivatives with potential
anticancer and VEGFR-2 inhibiting abilities were designed and synthesized as VEGFR-2 …
anticancer and VEGFR-2 inhibiting abilities were designed and synthesized as VEGFR-2 …
[HTML][HTML] New Structural insights into Kir channel gating from molecular simulations, HDX-MS and functional studies
C Fagnen, L Bannwarth, I Oubella, E Forest… - Scientific Reports, 2020 - nature.com
Inward rectifier potassium (Kir) channels play diverse and important roles in shaping action
potentials in biological membranes. An increasing number of diseases are now known to be …
potentials in biological membranes. An increasing number of diseases are now known to be …
Physical properties of phospholipids at low temperatures through Slipid force field
N Ivanova, H Chamati - Journal of Physics: Conference Series, 2023 - iopscience.iop.org
Slipid (Stockholm lipids) force field is suitable for the description of the physical properties of
biological membranes composed of phospholipids at room temperature. So far, its accuracy …
biological membranes composed of phospholipids at room temperature. So far, its accuracy …
Structural events in a bacterial uniporter leading to translocation of glucose to the cytosol
Among classes of sugar transporters, there exists a comparatively new family of transporters
named SWEET transporters (semi-SWEETS in bacteria) that are uniport transmembrane …
named SWEET transporters (semi-SWEETS in bacteria) that are uniport transmembrane …
[PDF][PDF] A reconciliação entre o coeficiente de partição octanol-água experimental e calculado do 1, 2-dipalmitoil-sn-glicero-3-fosfatidilcolina usando dinâmica …
AS Pimentel - 2023 - maxwell.vrac.puc-rio.br
Resumo Costa, Rayla Kelly Magalhães; Pimentel, André Silva. A reconciliação entre o
coeficiente de partição octanol-água experimental e calculado do 1, 2-dipalmitoil-sn-glicero …
coeficiente de partição octanol-água experimental e calculado do 1, 2-dipalmitoil-sn-glicero …
Proline residues impart a tripartite segmental behavior to the nucleosomal H3 histone tail in the unmodified and posttranslationally modified states
K Piston, M Cosgrove, S Nangia - 2021 - researchsquare.com
Histone tails are integral structural and functional components of the eukaryotic nucleosome.
These tails, rich in positively charged amino acid residues, interact with the DNA to stabilize …
These tails, rich in positively charged amino acid residues, interact with the DNA to stabilize …
Investigation on the Dynamics and Interaction of Human β Defensin Type 3 with Lipid Membranes Using Molecular Dynamics Simulations
R Yeasmin - 2018 - search.proquest.com
Human β Defensin type 3 (hBD-3) is a small antimicrobial peptide (AMP), having 45
residues and a charge of+ 11. It is usually expressed in human epithelial cells. It shows …
residues and a charge of+ 11. It is usually expressed in human epithelial cells. It shows …