- Molecular dynamics simulation for all🔍
- A molecular dynamics simulation study on the conformational ...🔍
- A molecular dynamics simulation study of the electric double layer ...🔍
- A molecular dynamics simulation study on the recovery performance ...🔍
- A molecular dynamics simulation study of EthylChlorophyllide A ...🔍
- A molecular dynamics simulation study of PVT properties for H2O ...🔍
- Molecular dynamics simulations🔍
- Structure and Elasticity of Mitochondrial Membranes🔍
A Molecular Dynamics Simulation Study
Molecular dynamics simulation for all - PMC - PubMed Central
The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery has expanded dramatically in recent years.
A molecular dynamics simulation study on the conformational ...
Molecular dynamics (MD) simulation is a useful tool used to describe the structure of molecules and complex systems. In this work, MD ...
A molecular dynamics simulation study of the electric double layer ...
A molecular dynamics simulation study of electric double layer (EDL) structure and differential capacitance (DC) of two 1-butyl-3-methylimidazolium ...
A molecular dynamics simulation study on the recovery performance ...
Abstract. This study employed molecular dynamics to simulate the recovery performance of a waste vegetable oil rejuvenator on aged asphalt ...
A molecular dynamics simulation study of EthylChlorophyllide A ...
A molecular dynamics simulation study of EthylChlorophyllide A molecules confined in a SiO2 nanoslit ... This paper investigates the dynamic ...
A molecular dynamics simulation study of PVT properties for H2O ...
In this paper, the molecular dynamics simulations of the PVT properties of H 2 O/CO 2 mixtures are carried out and the theoretical calculations are conducted ...
Molecular dynamics simulations: advances and applications | AABC
Simulation would allow the structure to adapt to the new sequence, and in theory give a more realistic model. Although this point is reasonable ...
Structure and Elasticity of Mitochondrial Membranes: A Molecular ...
The MD simulations enable us to calculate various structural quantities and elastic moduli of the membrane models. Our findings allow us to ...
Molecular dynamics - Wikipedia
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to ...
Molecular dynamics simulations and drug discovery | BMC Biology
While crystallographic studies like these convincingly demonstrate the important role protein flexibility plays in ligand binding, the expense ...
Comparative Molecular Dynamics Simulation Studies of Realistic ...
They can be used as templates to expedite future modeling of realistic cell membranes with transmembrane and peripheral membrane proteins to ...
A molecular dynamics simulation study on the propensity of Asn-Gly ...
In this work, we compare for the same peptide systems the results obtained from folding molecular dynamics simulations with previously reported results from ...
Virtual screening and molecular dynamics simulation study of plant ...
The virtual screening procedure helps us to shortlist the total compounds into 19 based on their better binding energy.
A molecular dynamics simulation study of thermal conductivity ...
A reverse non-equilibrium MD approach was used wherein a constant heat flux is imposed along a prescribed direction and the resulting steady-state temperature ...
A molecular dynamics simulation study of chloroform
It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger ...
Molecular Dynamics Simulation Study of the Mechanical Properties ...
The mechanical properties of nanocrystalline body-centered cubic (BCC) iron with an average grain size of 10 Å were investigated using molecular dynamics (MD) ...
Molecular dynamics simulation study of friction force and torque on a ...
The friction force experienced by the translating particle increases with an increase in the grid spacing along the direction of motion of the ...
Molecular dynamics simulation study of the melting of Pd-Pt ...
The thermal characteristics of bimetallic Pt-Pd nanoclusters of different sizes and compositions were investigated through molecular dynamics simulations
Docking studies and molecular dynamics simulation of triazole ...
The best hit compound 27 (∼0.07 nM) with good predicted activity could be a promising theoretical lead candidate for the hCA IX (5FL4) inhibition targeting ...
Molecular Simulation | Taylor & Francis Online
Publishes research on molecular modelling and statistical/quantum mechanics simulations, including molecular dynamics, Monte Carlo and ab initio methods.