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Increasing Diversity in In-silico Screening with Target Flexibility.

, , and . CompLife, volume 3695 of Lecture Notes in Computer Science, page 186-197. Springer, (2005)

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Modeling loop backbone flexibility in receptor-ligand docking simulations., , and . J. Comput. Chem., 33 (31): 2504-2515 (2012)SLIM: An improved generalized Born implicit membrane model., , , and . J. Comput. Chem., 35 (28): 2027-2039 (2014)Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors, , , , , , , , , and 3 other author(s). Advanced Functional Materials, 26 (31): 5757--5763 (2016)How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites., , , , , , , and . J. Comput. Chem., 44 (14): 1395-1403 (2023)High Throughput in-silico Screening against Flexible Protein Receptors., and . ICCSA (3), volume 3045 of Lecture Notes in Computer Science, page 465-472. Springer, (2004)Increasing Diversity in In-silico Screening with Target Flexibility., , and . CompLife, volume 3695 of Lecture Notes in Computer Science, page 186-197. Springer, (2005)Effects of energy correlations and superexchange on charge transport and exciton formation in amorphous molecular semiconductors: An ab initio study, , , , , , , and . Phys. Rev. B, 95 (11): 115204 (March 2017)Local Electronic Charge Transfer in the Helical Induction of Cis-Transoid Poly(4-carboxyphenyl)acetylene by Chiral Amines., , and . J. Chem. Inf. Model., 62 (3): 544-552 (2022)Multiscale Simulation of Organic Electronics Via Smart Scheduling of Quantum Mechanics Computations., , , and . ICCS, volume 80 of Procedia Computer Science, page 1244-1254. Elsevier, (2016)A Pipeline Pilot based SOAP implementation of FlexScreen for High-Throughput Virtual Screening., , , , and . IWSG-Life, volume 819 of CEUR Workshop Proceedings, CEUR-WS.org, (2011)