Jan Rezác - researchr alias

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Viewing Publication 1 - 9 from 9

2020

Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug DesignKristian Kríz, Jan Rezác. jcisd, 60(3):1453-1460, 2020. [doi]

2019

Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7Kristian Kríz, Jan Rezác. jcisd, 59(1):229-235, 2019. [doi]

Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methodsJan Rezác. jcc, 40(17):1633-1642, 2019. [doi]

2018

Macrocycle Conformational Sampling by DFT-D3/COSMO-RS MethodologyOndrej Gutten, Daniel Bím, Jan Rezác, Lubomír Rulísek. jcisd, 58(1):48-60, 2018. [doi]

2017

Description of non-covalent interactions in SCC-DFTB methodsVijay Madhav Miriyala, Jan Rezác. jcc, 38(10):688-697, 2017. [doi]

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand PosesAdam Pecina, Susanta Haldar, Jindrich Fanfrlík, René Meier, Jan Rezác, Martin Lepsík, Pavel Hobza. jcisd, 57(2):127-132, 2017. [doi]

2016

Cuby: An integrative framework for computational chemistryJan Rezác. jcc, 37(13):1230-1237, 2016. [doi]

2012

Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexesJan Rezác, Kevin E. Riley, Pavel Hobza. jcc, 33(6):691-694, 2012. [doi]

2011

Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitorsPetr Dobes, Jindrich Fanfrlík, Jan Rezác, Michal Otyepka, Pavel Hobza. jcamd, 25(3):223-235, 2011. [doi]

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