Results 71 to 80 of about 1,164,562 (348)
MOLECULAR DYNAMICS SIMULATION OF COPOLYMERS
TASK Quarterly, 2001 A series of representative Molecular Dynamics simulations of model Lennard-Jones copolymer chains is presented. We report measurements of thermodynamic, structural and dynamic properties of our model copolymers.
MICHAŁ BANASZAK
doaj
Digital quantum simulation of molecular dynamics and control
Physical Review Research, 2021 Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials applications ...
Alicia B. Magann +3 more
doaj +1 more source
FEBS Open Bio, EarlyView.Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei +3 more
wiley +1 more source
Molecular modelling of meso- and nanoscale dynamics [PDF]
, 2008 Molecular modelling of meso- and nanoscale dynamics is concerned with length and time scales that are in the transition zone from molecular to continuum models.
Kalweit, Marco
core
Molecular dynamics simulation of tricaproin in gas phase using machine-learning potential ANI2x
, 2021 Tricaproin (Glycerol trihexanoate) is an example of a triglyceride molecule with very short alkyl tails attached to the glycerol moiety, and this deposit contains a 10 ns long simulation of tricaproin in a gas phase.
Molecular Dynamics +2 more
core +1 more source
Promiscuous stimulation of HSP70 ATPase activity by parasite‐derived J‐domains
FEBS Open Bio, EarlyView.The malaria parasite Plasmodium falciparum exports three highly homologous yet functionally divergent J‐domain proteins into human erythrocytes. Here, we show that J‐domains isolated from all three proteins effectively stimulate the ATPase activity of both endogenous host and exported parasite HSP70 chaperones.
Julian Barth +6 more
wiley +1 more source
GPU-accelerated molecular dynamics simulation of solid covalent crystals
, 2012 Graphics processing unit (GPU) is becoming a powerful computational tool in science and engineering. In this paper, different from previous molecular dynamics (MD) simulation with pair potentials and many-body potentials, two MD simulation algorithms ...
Hou, Chaofeng, Ge, Wei, Hou, CF
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
Atomic dynamics of alumina melt: A molecular dynamics simulation study
Condensed Matter Physics, 2008 The atomic dynamics of Al2O3 melt are studied by molecular dynamics simulation. The particle interactions are described by an advanced ionic interaction model that includes polarization effects and ionic shape deformations.
S.Jahn, P.A.Madden
doaj +1 more source