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Practical Construction of Modified Hamiltonians., and . SIAM J. Sci. Comput., 23 (4): 1172-1188 (2001)TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD., , , , and . J. Chem. Inf. Model., 56 (6): 1112-1116 (2016)GPU acceleration of cutoff pair potentials for molecular modeling applications., , , , and . Conf. Computing Frontiers, page 273-282. ACM, (2008)#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol., , , , , , , , , and 42 other author(s). Int. J. High Perform. Comput. Appl., 37 (1): 28-44 (2023)Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases., , , , and . PLoS Comput. Biol., (2010)Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action., , , , , , , , , and 24 other author(s). Int. J. High Perform. Comput. Appl., 36 (5-6): 603-623 (2022)Experiences Porting NAMD to the Data Parallel C++ Programming Model., , , and . IWOCL, page 15:1-15:5. ACM, (2022)High performance computation and interactive display of molecular orbitals on GPUs and multi-core CPUs., , , , , and . GPGPU, volume 383 of ACM International Conference Proceeding Series, page 9-18. ACM, (2009)Application Experiences on a GPU-Accelerated Arm-based HPC Testbed., , , , , , , , , and 24 other author(s). HPC Asia Workshops, page 35-49. ACM, (2023)Accelerating molecular modeling applications with graphics processors, , , , , and . Journal of Computational Chemistry, 28 (16): 2618-2640 (2007)