Quantum-mechanical molecular-dynamics simulations are carried out to explore possible precursor states of nano-polycrystalline diamond, a novel ultra-hard material produced directly from graphite. Large-scale simulation with 10atoms is realized by using the 'order-N' simulation code 'ELSES' (http://...
Time Dependent Methods in Molecular Dynamics time-dependent quantum-mechanical methodsmolecular dynamics calculationscomputational methodsphase spaceOligosaccharides were extracted from tissues and body fluids of... Kosloff,Ronnie - 《Journal of Physical Chemistry》 被引量: 747发表: 1988年 Time-dependent ...
Free energy profiles for the formation of two diastereomeric products were obtained from molecular dynamics simulations of the enzyme, using umbrella sampling and weighted histogram analysis techniques. The barriers (20 kcal/mol) are in good agreement with the overall experimental rate constant and with...
We show that the hybrid quantum mechanical/effective fragment potential (QM/EFP) can be a very effective and practical quantum mechanical molecular dynamics method, when it is properly combined with well-developed traditional molecular dynamics (MD) techniques. QM/EFP-MD simulations on intra-molecular...
Molecular dynamics simulation of the hydration of transition metal ions: The role of non-additive effects in the hydration shells of Fe2+ and Fe3+ ions. Chem. Phys. Lett. 2004, 385, 491–497. [Google Scholar] [CrossRef] Remsungnen, T.; Rode, B.M. Dynamical properties of the water ...
Okada, "Molecular dynamics simulation of alkali silicates based on the quantum mechanical potential surfaces", Mol. Sim, in press.Habasaki, J.; Okada, I. Molecular Dynamics Simulation of Alkali Silicates Based on the Quantum Mechanical Potential Surfaces. Mol. Simul. 1992, 9, 319-326....
MOLECULAR DYNAMICS SIMULATIONS AND QUANTUM MECHANICAL/MOLECULAR MECHANICAL METHODS FOR PROTON AND HYDRIDE TRANSFER IN THE ENZYME DIHYDROOROTATE DEHYDROGENASE 来自 etda.libraries.psu.edu 喜欢 0 阅读量: 22 作者: YA Small 摘要: The enzyme accomplishes this feat by abstracting the pro-S hydrogen from ...
Simulations of enzymes with molecular dynamics and quantum mechanical/molecular mechanical methods.Cdc25B is a dual-specificity protein tyrosine phosphatase that... JM Parks - Duke University. 被引量: 0发表: 2008年 A combined quantum mechanical and molecular mechanical potential for molecular dynamics ...
A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories. - mobiochem/MoBioTools
molecular dynamics methodorganic compoundsvibrational states/ molecular dynamic simulationsliquidformamideN,N-dimethylformamidequantum mechanical potentialMolecular dynamics simulations with new reliable quantum chemical potential have been performed for liquid N,N-dimethylformamide (DMFA). Structural properties of ...