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The Journal of Physical Chemistry Letters|August 16, 2015
Calcium Binding to Calmodulin by Molecular Dynamics with Effective PolarizationMiriam Kohagen, Martin Lepšík, Pavel JungwirthChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|July 14, 2018
Chalcogen Bonding in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical CalculationsKristian Kříž, Jindřich Fanfrlík, Martin LepšíkPhysical Chemistry Chemical Physics : PCCP|July 28, 2015
The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bondingRabindranath Lo, Jindřich Fanfrlík, Martin Lepšík, et al.Nature Communications|February 6, 2024
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein-ligand binding affinity predictions in minutesAdam Pecina, Jindřich Fanfrlík, Martin Lepšík, et al.The Journal of Physical Chemistry. A|January 31, 2015
Chalcogen and pnicogen bonds in complexes of neutral icosahedral and bicapped square-antiprismatic heteroboranesAdam Pecina, Martin Lepšík, Drahomír Hnyk, et al.The Journal of Physical Chemistry Letters|July 16, 2025
NMR-Derived Salt Bridges in Insulin Analogue: Resolving Artifactual Overbinding in Molecular Dynamics via Charge ScalingNgoc Lan Le Nguyen, Jiří Žák, Pavel Jungwirth, et al.Journal of Chemical Information and Modeling|July 19, 2025
Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy CalculationsMehran Jalaie, Jindřich Fanfrlík, Adam Pecina, et al.BMC Biochemistry|February 2, 2012
Enzymatic activity and immunoreactivity of Aca s 4, an alpha-amylase allergen from the storage mite Acarus siroJana Pytelková, Martin Lepšík, Miloslav Sanda, et al.Chempluschem|January 29, 2020
The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug DesignMartin Lepšík, Jan Řezáč, Michal Kolář, et al.Organic & Biomolecular Chemistry|January 24, 2015
A γ-cyclodextrin duplex connected with two disulfide bonds: synthesis, structure and inclusion complexesSergey Volkov, Lukáš Kumprecht, Miloš Buděšínský, et al.Pageof 8