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Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics., , , and . Journal of Chemical Information and Computer Sciences, 37 (6): 1018-1024 (1997)High-throughput virtual molecular docking with AutoDockCloud., and . Concurr. Comput. Pract. Exp., 26 (4): 907-916 (2014)Efficient calculation of two-dimensional adiabatic and free energy maps: Application to the isomerization of the C13C14 and C15N16 bonds in the retinal of bacteriorhodopsin., , , and . J. Comput. Chem., 20 (15): 1644-1658 (1999)Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer., , , , and . Concurr. Comput. Pract. Exp., 26 (6): 1268-1277 (2014)Wavelet-based Spectral Analysis For Protein Conformation Selection and Prediction Using AI in Drug Discovery Applications., , and . BIBM, page 2595-2602. IEEE, (2022)Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex., , , , , and . J. Chem. Inf. Model., 56 (3): 535-547 (2016)Classical force field parameters for the heme prosthetic group of cytochrome c., , , and . J. Comput. Chem., 25 (13): 1613-1622 (2004)Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19., , , , , , , , , and 41 other author(s). J. Chem. Inf. Model., 60 (12): 5832-5852 (2020)Conformational Coupling between Receptor and Kinase Binding Sites through a Conserved Salt Bridge in a Signaling Complex Scaffold Protein., , , , , , and . PLoS Comput. Biol., (2013)The Convergence of HPC, AI and Big Data in Rapid-Response to the COVID-19 Pandemic., , , , , , , , , and 2 other author(s). SMC, volume 1512 of Communications in Computer and Information Science, page 157-172. Springer, (2021)