Molecular dynamics simulations in drug discovery and pharmaceutical development
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …
development process. In this review, we give a broad overview of the current application …
A comprehensive review: sphingolipid metabolism and implications of disruption in sphingolipid homeostasis
BM Quinville, NM Deschenes, AE Ryckman… - International journal of …, 2021 - mdpi.com
Sphingolipids are a specialized group of lipids essential to the composition of the plasma
membrane of many cell types; however, they are primarily localized within the nervous …
membrane of many cell types; however, they are primarily localized within the nervous …
Plasma membranes are asymmetric in lipid unsaturation, packing and protein shape
JH Lorent, KR Levental, L Ganesan… - Nature chemical …, 2020 - nature.com
A fundamental feature of cellular plasma membranes (PMs) is an asymmetric lipid
distribution between the bilayer leaflets. However, neither the detailed, comprehensive …
distribution between the bilayer leaflets. However, neither the detailed, comprehensive …
CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans
Glycolipids (such as glycoglycerolipids, glycosphingolipids, and
glycosylphosphatidylinositol) and lipoglycans (such as lipopolysaccharides (LPS) …
glycosylphosphatidylinositol) and lipoglycans (such as lipopolysaccharides (LPS) …
CHARMM-GUI input generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM simulations using the CHARMM36 additive force field
Proper treatment of nonbonded interactions is essential for the accuracy of molecular
dynamics (MD) simulations, especially in studies of lipid mono-and bilayers. The use of the …
dynamics (MD) simulations, especially in studies of lipid mono-and bilayers. The use of the …
Molecular dynamics simulations of membrane permeability
This Review illustrates the evaluation of permeability of lipid membranes from molecular
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …
Characterization of lipid–protein interactions and lipid-mediated modulation of membrane protein function through molecular simulation
The cellular membrane constitutes one of the most fundamental compartments of a living
cell, where key processes such as selective transport of material and exchange of …
cell, where key processes such as selective transport of material and exchange of …
Light-activated molecular machines are fast-acting broad-spectrum antibacterials that target the membrane
The increasing occurrence of antibiotic-resistant bacteria and the dwindling antibiotic
research and development pipeline have created a pressing global health crisis. Here, we …
research and development pipeline have created a pressing global health crisis. Here, we …
Mechanical properties of lipid bilayers from molecular dynamics simulation
Lipid areas (A ℓ), bilayer area compressibilities (KA), bilayer bending constants (KC), and
monolayer spontaneous curvatures (c 0) from simulations using the CHARMM36 force field …
monolayer spontaneous curvatures (c 0) from simulations using the CHARMM36 force field …
CHARMM additive and polarizable force fields for biophysics and computer-aided drug design
K Vanommeslaeghe, AD MacKerell Jr - Biochimica et Biophysica Acta (BBA …, 2015 - Elsevier
Abstract Background Molecular Mechanics (MM) is the method of choice for computational
studies of biomolecular systems owing to its modest computational cost, which makes it …
studies of biomolecular systems owing to its modest computational cost, which makes it …