Kolář M - Search Results

1

Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches.

Kolář M, Fanfrlík J, Lepšík M, Forti F, Luque FJ, Hobza P. Kolář M, et al. J Phys Chem B. 2013 May 16;117(19):5950-62. doi: 10.1021/jp402117c. Epub 2013 May 6. J Phys Chem B. 2013. PMID: 23600402

2

Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases.

Kolár M, Hobza P. Kolár M, et al. J Phys Chem A. 2007 Jul 5;111(26):5851-4. doi: 10.1021/jp071486+. Epub 2007 Jun 13. J Phys Chem A. 2007. PMID: 17566991

3

On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes.

Kolár M, Berka K, Jurecka P, Hobza P. Kolár M, et al. Chemphyschem. 2010 Aug 2;11(11):2399-408. doi: 10.1002/cphc.201000109. Chemphyschem. 2010. PMID: 20629063

4

Sequence-dependent configurational entropy change of DNA upon intercalation.

Kolář M, Kubař T, Hobza P. Kolář M, et al. J Phys Chem B. 2010 Oct 28;114(42):13446-54. doi: 10.1021/jp1019153. J Phys Chem B. 2010. PMID: 20925395

5

Ligand conformational and solvation/desolvation free energy in protein-ligand complex formation.

Kolár M, Fanfrlík J, Hobza P. Kolár M, et al. J Phys Chem B. 2011 Apr 28;115(16):4718-24. doi: 10.1021/jp2010265. Epub 2011 Apr 5. J Phys Chem B. 2011. PMID: 21466174

6

On the role of London dispersion forces in biomolecular structure determination.

Kolář M, Kubař T, Hobza P. Kolář M, et al. J Phys Chem B. 2011 Jun 23;115(24):8038-46. doi: 10.1021/jp202878d. Epub 2011 May 27. J Phys Chem B. 2011. PMID: 21574645

7

Plugging the explicit σ-holes in molecular docking.

Kolář M, Hobza P, Bronowska AK. Kolář M, et al. Chem Commun (Camb). 2013 Feb 1;49(10):981-3. doi: 10.1039/c2cc37584b. Epub 2012 Dec 21. Chem Commun (Camb). 2013. PMID: 23257988

8

Differences in the sublimation energy of benzene and hexahalogenbenzenes are caused by dispersion energy.

Trnka J, Sedlak R, Kolář M, Hobza P. Trnka J, et al. Among authors: kolar m. J Phys Chem A. 2013 May 23;117(20):4331-7. doi: 10.1021/jp401961g. Epub 2013 May 10. J Phys Chem A. 2013. PMID: 23617807

9

Modulation of aldose reductase inhibition by halogen bond tuning.

Fanfrlík J, Kolář M, Kamlar M, Hurný D, Ruiz FX, Cousido-Siah A, Mitschler A, Rezáč J, Munusamy E, Lepšík M, Matějíček P, Veselý J, Podjarny A, Hobza P. Fanfrlík J, et al. Among authors: kolar m. ACS Chem Biol. 2013 Nov 15;8(11):2484-92. doi: 10.1021/cb400526n. Epub 2013 Sep 17. ACS Chem Biol. 2013. PMID: 23988122

10

The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole.

Kolář M, Hostaš J, Hobza P. Kolář M, et al. Phys Chem Chem Phys. 2014 Jun 7;16(21):9987-96. doi: 10.1039/c3cp55188a. Epub 2014 Jan 30. Phys Chem Chem Phys. 2014. PMID: 24477636

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