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2014, Methods in molecular biology, ISBN 9781627036580, Volume 1084.
Web Resource
2013, Methods in molecular biology, ISBN 9781627036580, Volume 1064-3745
Web Resource
Journal of Computational Physics, ISSN 0021-9991, 02/2018, Volume 355, Issue C, pp. 534 - 547
Dissipative particle dynamics (DPD) is an effective Lagrangian method for modeling complex fluids in the mesoscale regime but so far it has been limited to... 
Arbitrary geometry | Coarse-graining | Mesoscopic model | Complex fluid | Mesh-free | FLUIDS | MOLECULAR-DYNAMICS | HYDRODYNAMICS | SICKLE HEMOGLOBIN | PHYSICS, MATHEMATICAL | COARSE-GRAINING METHODS | POISEUILLE FLOW | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | SLIP BOUNDARY-CONDITIONS | RED-BLOOD-CELLS | SIMULATIONS | MESOSCALE | Surface active agents | Analysis | Methods
Journal Article
2019, Methods in Molecular Biology, ISBN 1493991000, Volume 1945
eBook
Computational Materials Science, ISSN 0927-0256, 04/2015, Volume 100, Issue PB, pp. 90 - 103
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 11/1999, Volume 314, Issue 1-2, pp. 141 - 151
We have developed a formulation for molecular dynamics algorithm for the replica-exchange method. The effectiveness of the method for the protein-folding... 
ENSEMBLE | FREE-ENERGY CALCULATIONS | THERMODYNAMICS | PEPTIDES | POLYMER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MONTE-CARLO SIMULATION | MODEL | CONFORMATION | TRANSITIONS | MULTICANONICAL ALGORITHMS
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 10/2018, Volume 122, Issue 41, pp. 9435 - 9442
Replica-exchange molecular dynamics (REMD) has been proven to efficiently improve the convergence of free- energy perturbation (FEP) calculations involving... 
BINDING FREE-ENERGY | SOLUTE TEMPERING REST2 | LIGAND-BINDING | DRUG DISCOVERY | CHEMISTRY, PHYSICAL | COMPUTER-SIMULATIONS | FORCE-FIELD | RELIABILITY | T4 LYSOZYME | AFFINITIES | NAMD | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 11/2018, Volume 43, Issue 45, pp. 20513 - 20524
Studies on the coal gasification process in supercritical water (SCW) were carried out with the ReaxFF molecular dynamics (MD) method, in which the Wiser model... 
Gasification | ReaxFF MD simulation | Supercritical water | Hydrogen production | Coal | OXIDATION | TRANSFORMATION | ELECTROCHEMISTRY | COMBUSTION | ENERGY & FUELS | REACTIVE FORCE-FIELD | CHEMISTRY, PHYSICAL | SIMULATION | INTEGRATION | KINETICS | HYDROGEN-PRODUCTION | PYROLYSIS | HYDROCARBON | Molecular dynamics | Hydrogen | Analysis | Methods | Investigations
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 07/2019, Volume 727, pp. 55 - 58
The most direct method of studying Peyrard-Bishop-Dauxois (PBD) model is the molecular dynamics simulation method. The phase transition of (PolyA/PolyT) duplex... 
Homogeneous nucleotide sequence | Collisional thermostat | One-dimensional DNA modeling | POLYMER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COLLISIONAL DYNAMICS | CHEMISTRY, PHYSICAL | SIMULATION
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 03/2013, Volume 563, pp. 112 - 115
The motion of an entangled trajectory. It is a trapped entangled trajectory, its positions A1, A2, A3 and A4 at phase space show the peaks for the... 
SURFACE | CHEMISTRY, PHYSICAL | ELECTRIC-FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Contributions to Plasma Physics, ISSN 0863-1042, 07/2019, Volume 59, Issue 6, pp. e201800178 - n/a
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 02/2017, Volume 29, Issue 14, p. 145201
A self-adaptive accelerated molecular dynamics method is developed to model infrequent atomic-scale events, especially those events that occur on a rugged... 
accelerated molecular dynamics | free energy surface | Ostwald ripening mechanism | diffusion and growth | helium-vacancy cluster | MIGRATION | PHYSICS, CONDENSED MATTER | IRON | INFREQUENT EVENTS | BUBBLE FORMATION | IRRADIATION | METALS | HELIUM-VACANCY CLUSTERS | FE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2012, Volume 136, Issue 5, pp. 054112 - 054112-6
The multi-configuration electron-nuclear dynamics (MCEND) method is a nonadiabatic quantum dynamics approach to the description of molecular processes. MCEND... 
NONADIABATIC DYNAMICS | MOLECULAR-DYNAMICS | INTENSE LASER FIELD | WAVEPACKET | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Powder Technology, ISSN 0032-5910, 11/2019, Volume 356, pp. 559 - 565
Nanofluids have attracted more and more concerns own their excellent heat transfer performance in comparison with conventional fluids. In this paper, a reverse... 
Cu-Ar nanofluids | Micro-mechanism | Thermal conductivity | Reverse non equilibrium molecular dynamics
Journal Article