Results 71 to 80 of about 633,406 (289)
Molecular Dynamics Simulations and Empirical Observations on Soy Lecithin Liposome Preparation
Indonesian Journal of Chemistry, 2016 Soy lecithin is a phospholipid often used in liposome formulations. Determination of water and phospholipid composition is one of the problems in the liposome formulation.
Rini Dwiastuti +4 more
doaj +1 more source
Internal lipid bilayer friction coefficient from equilibrium canonical simulations
Journal of Physics Communications, 2023 A fundamental result in the theory of Brownian motion is the Einstein-Sutherland relation between mobility and diffusion constant. Any classical linear response transport coefficient obeys a similar Einstein-Helfand relation.
Othmene Benazieb +2 more
doaj +1 more source
Computing the local pressure in molecular dynamics simulations
, 2012 Computer simulations of inhomogeneous soft matter systems often require accurate methods for computing the local pressure. We present a simple derivation, based on the virial relation, of two equivalent expressions for the local (atomistic) pressure in a
Allen M P +9 more
core +1 more source
FEBS Open Bio, EarlyView.Amino acids sequence of two different proteins with the same sequence (chameleon sequence—black boxes) represent in 3D structure of the proteins different secondary structures: HHHH—helical and BBB—Beta‐structural. The chains folded in water environment adopt different III‐order structures in which the chameleon fragments appear to adopt similar status
Irena Roterman +4 more
wiley +1 more source
Microscopic mechanism of thermomolecular orientation and polarization
, 2016 Recent molecular dynamics simulations show that thermal gradients can induce electric fields in water that are comparable in magnitude to electric fields seen in ionic thin films and biomembranes.
Lee, Alpha A.
core +1 more source
FEBS Open Bio, EarlyView.ERα splice variant ERα∆7 lacks the C‐terminus, and its expression may change phenotypes of breast cancers. Our results showed that ERα∆7 is found in the luminal A subtype, and elevated ERα∆7 levels are linked to improved cell survival with lower proliferation and migration.
Long Wai Tsui +10 more
wiley +1 more source
FEBS Open Bio, EarlyView.This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill +4 more
wiley +1 more source
Dynamics and calcium association to the N-terminal regulatory domain of human cardiac troponin C: a multiscale computational study. [PDF]
, 2012 Troponin C (TnC) is an important regulatory molecule in cardiomyocytes. Calcium binding to site II in TnC initiates a series of molecular events that result in muscle contraction.
Huber, Gary +4 more
core +2 more sources
Digital twins to accelerate target identification and drug development for immune‐mediated disorders
FEBS Open Bio, EarlyView.Digital twins integrate patient‐derived molecular and clinical data into personalised computational models that simulate disease mechanisms. They enable rapid identification and validation of therapeutic targets, prediction of drug responses, and prioritisation of candidate interventions.
Anna Niarakis, Philippe Moingeon
wiley +1 more source
Molecular dynamics simulations of oxide memory resistors (memristors)
, 2010 Reversible bipolar nano-switches that can be set and read electronically in a solid-state two-terminal device are very promising for applications. We have performed molecular-dynamics simulations that mimic systems with oxygen vacancies interacting via ...
A M Bratkovsky +16 more
core +1 more source