Membrane Crossing by a Polar Molecule: A Molecular Dynamics Simulation. Molecular Simulation, 14(1), pp.1-10.E. Paci, M. Marchi, Membrane crossing by a polar molecule: a molecular dynamics simulation, Mol. Simul. 14 (1994) 1-10.
Engstrom, "A molecular dynamics simulation of a water model with intramolecular degrees of freedom," Molec. Phys. 60, 193-203 (1987).Teleman O, Jo€nsson B, Engstro€m S. A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Mol Phys 1987;60(1):193-...
Molecular Dynamics Simulation Study of a CO2-Switchable SurfactantMolecular DynamicsQuantum MechanicsSwitchable SurfactantWe computed molecular properties of a long-tail amidine surfactant (Ni-dodecyl-N,N-dimethyl-acetamidinium bicarbonate, DDAB) through quantum mechanics (QM) method. We then used molecular...
A molecular dynamics simulation for liquid water at room temperature is reported. A sample of 1000 water molecules has been analyzed with the Nieser–Corongiu–Clementi polarizable potential, to which is added vibrational flexibility. The sample was contained in a cubic box subject to periodic ...
The molecular dynamics sputtering code SPUT2 was modified to permit investigation of core excitation in Al following bombardment with 5 keV Ar+ ions. This code was used to investigate sputtering mechanisms responsible for the ejection of core-excited atoms from solid surfaces. Simulations were carried...
Molecular dynamics simulations were utilized to study the interaction of nanoparticulate Fe3O4 during the diffusion-limited aggregation process. Two model systems with different particle sizes (3 and 4 nm) were simulated. The particle size played a vital effect on the aggregation process and aggregati...
D. Madura, "Molecular dy- namics simulation with a continuum electrostatic model of the solvent," J. Comput. Chem., vol. 16, p. 1081, 1995.Gilson MK, McCammon JA, Madura JD. Molecular dynamics simulation with a continuum electrostatic model of the solvent. J Comput Chem 1995;16:1081-...
Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: A new molecular dynamics method. J Appl Phys 52(12):7182–7190 Article CAS Google Scholar Sharma S (2019) Molecular dynamics simulation of nanocomposites using BIOVIA materials studio, lammps and gromacs. Elsevier, Amsterdam...
A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of interest consists of N particles (f degrees of freedom), to which an ...
Using a 3-centre Lennard-Jones plus Coulomb potential, we have performed a molecular dynamics simulation of liquid carbon disulphide at room temperature. The intramolecular vibrations have been included for the first time. The calculated liquid structure, the dynamical properties, the Raman spectrum, ...