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000884081 1001_ $$0P:(DE-Juel1)168432$$aBolnykh, Viacheslav$$b0$$eCorresponding author
000884081 245__ $$aBiomolecular Simulation: A Perspective from High Performance Computing
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000884081 520__ $$aHigh‐Performance Computing is impacting on all biomedical sciences, including molecular biophysics. Here, we describe general parallel computing strategies (multi‐threading and distributed computing) used in all the natural sciences, including molecular biophysics. Next, we describe how these strategies are applied in molecular dynamics simulations and enhanced sampling methods, either based on force fields, on density functional theory or on QM/MM potentials. As test cases, we focus on the widely used CPMD and GROMACS packages, along with a hybrid QM/MM interface coupling the two recently developed by a European team including the Authors. The review closes with a short perspective on the use of HPC‐based biomolecular simulations.
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000884081 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b2
000884081 773__ $$0PERI:(DE-600)2066481-3$$a10.1002/ijch.202000022$$gVol. 60, no. 7, p. 694 - 704$$n7$$p694 - 704$$tIsrael journal of chemistry$$v60$$x1869-5868$$y2020
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