Jan rezac
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Explore the profile of Jan rezac including associated specialties, affiliations and a list of published articles.
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104
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1573
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Recent Articles
1.
Novacek M, rezac J
J Chem Theory Comput
. 2025 Jan;
21(2):678-690.
PMID: 39752295
Machine learning (ML) methods offer a promising route to the construction of universal molecular potentials with high accuracy and low computational cost. It is becoming evident that integrating physical principles...
2.
Fanfrlik J, rezac J, Hnyk D, Holub J
Dalton Trans
. 2024 Nov;
54(1):239-246.
PMID: 39530746
The objective of this study is to evaluate the effectiveness of various computational methods in reproducing the experimental heats of formation of boron hydrides using the atomization energy approach. The...
3.
Bach K, Dohnalek J, Skerlova J, Kuzmik J, Polachova E, Stanchev S, et al.
Eur J Med Chem
. 2024 Jun;
275:116606.
PMID: 38901105
Rhomboid intramembrane serine proteases have been implicated in several pathologies, and emerge as attractive pharmacological target candidates. The most potent and selective rhomboid inhibitors available to date are peptidyl α-ketoamides,...
4.
rezac J, Kontkanen O, Novacek M
J Chem Phys
. 2024 May;
160(20).
PMID: 38775240
The development and benchmarking of computational chemistry methods rely on comparison with benchmark data. More and larger benchmark datasets are becoming available, and working efficiently with them is a necessity....
5.
Pecina A, Fanfrlik J, Lepsik M, rezac J
Nat Commun
. 2024 Feb;
15(1):1127.
PMID: 38321025
Accurate estimation of protein-ligand binding affinity is the cornerstone of computer-aided drug design. We present a universal physics-based scoring function, named SQM2.20, addressing key terms of binding free energy using...
6.
Beran G, Greenwell C, Cook C, rezac J
Acc Chem Res
. 2023 Nov;
56(23):3525-3534.
PMID: 37963266
ConspectusThe quantum chemical modeling of organic crystals and other molecular condensed-phase problems requires computationally affordable electronic structure methods which can simultaneously describe intramolecular conformational energies and intermolecular interactions accurately. To...
7.
rezac J, de la Lande A
Chemphyschem
. 2023 Jul;
24(18):e202300329.
PMID: 37405855
Charge transfer is one of the mechanisms involved in non-covalent interactions. In molecular dimers, its contribution to pairwise interaction energies has been studied extensively using a variety of interaction energy...
8.
Kriz K, rezac J
Phys Chem Chem Phys
. 2022 Jun;
24(24):14794-14804.
PMID: 35687357
The SH250×10 dataset presented here extends the Non-Covalent Interactions Atlas database (https://www.nciatlas.org) to complexes bound by σ-hole interactions - halogen, chalcogen and pnictogen bonds. It comprises 250 complexes where Cl,...
9.
rezac J
Phys Chem Chem Phys
. 2022 Jun;
24(24):14780-14793.
PMID: 35686612
The Non-Covalent Interactions Atlas (https://www.nciatlas.org) has been extended with two data sets of benchmark interaction energies in complexes dominated by London dispersion. The D1200 data set of equilibrium geometries provides...
10.
Greenwell C, rezac J, Beran G
Phys Chem Chem Phys
. 2022 Jan;
24(6):3695-3712.
PMID: 35080535
Second-order Møller-Plesset perturbation theory (MP2) provides a valuable alternative to density functional theory for modeling problems in organic and biological chemistry. However, MP2 suffers from known limitations in the description...