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Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition
(2015)
A MD simulation protocol was developed to
model halogen bonding in protein–ligand complexes by
inclusion of a charged extra point to represent the anisotropic
distribution of charge on the halogen atom. This
protocol ...
Molecular dynamics simulations provide atomistic insight into hydrogen exchange mass spectrometry experiments
(American Chemical Society, 2013-01)
It is now clear that proteins are flexible entities that in solution switch between conformations to achieve their function. Hydrogen/Deuterium Exchange Mass Spectrometry (HX/MS) is an invaluable tool to understand dynamic ...
Insertion and expulsion mechanism of an amphiphile in a membrane mimetic
(Amer Chemical SOC, 2018)
A theoretical study, validated with experimental data, on the mechanism of insertion/expulsion of an amphiphile from its aggregate is presented. Using molecular dynamics (MD), the equilibrium of tetradecyltrimethylammonium ...
Molecular dynamics of water in the neighborhood of aquaporins
(Springer, 2012-12)
Present knowledge obtained by molecular dynamics (MD) simulation studies regarding the dynamics of water, both in the vicinity of biological membranes and within the proteinaceous water channels, also known as aquaporins ...
Use of molecular dynamics simulations to estimate the solubility of menadione in supercritical CO2 using Chrastil's model
(2017)
The binary system of menadione in explicit supercritical carbon dioxide (SC-CO2) was studied using molecular dynamics (MD) simulations, with the objective to understand the nature of interactions between menadione and ...
Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations
(ELSEVIER SCIENCE INC, 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA, 2013)
Interaction of gabaergic ketones with model membranes: A molecular dynamics and experimental approach
(Elsevier Science, 2018-08)
γ-Aminobutyric-acid receptor (GABA A -R), a membrane intrinsic protein, is activated by GABA and modulated by a wide variety of recognized drugs. GABA A -R is also target for several insecticides which act by recognition ...
Anomalous Dynamics of Hydration Water in Carbohydrate Solutions
(Amer Chemical SocWashingtonEUA, 2009)