Baron R - Search Results

1

Predictive power of molecular dynamics receptor structures in virtual screening.

Nichols SE, Baron R, Ivetac A, McCammon JA. Nichols SE, et al. Among authors: baron r. J Chem Inf Model. 2011 Jun 27;51(6):1439-46. doi: 10.1021/ci200117n. Epub 2011 May 12. J Chem Inf Model. 2011. PMID: 21534609 Free PMC article.

2

Water in cavity-ligand recognition.

Baron R, Setny P, McCammon JA. Baron R, et al. J Am Chem Soc. 2010 Sep 1;132(34):12091-7. doi: 10.1021/ja1050082. J Am Chem Soc. 2010. PMID: 20695475 Free PMC article.

3

On the use of molecular dynamics receptor conformations for virtual screening.

Nichols SE, Baron R, McCammon JA. Nichols SE, et al. Among authors: baron r. Methods Mol Biol. 2012;819:93-103. doi: 10.1007/978-1-61779-465-0_7. Methods Mol Biol. 2012. PMID: 22183532

4

Dynamics, hydration, and motional averaging of a loop-gated artificial protein cavity: the W191G mutant of cytochrome c peroxidase in water as revealed by molecular dynamics simulations.

Baron R, McCammon JA. Baron R, et al. Biochemistry. 2007 Sep 18;46(37):10629-42. doi: 10.1021/bi700866x. Epub 2007 Aug 24. Biochemistry. 2007. PMID: 17718514

5

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design.

Amaro RE, Baron R, McCammon JA. Amaro RE, et al. Among authors: baron r. J Comput Aided Mol Des. 2008 Sep;22(9):693-705. doi: 10.1007/s10822-007-9159-2. Epub 2008 Jan 15. J Comput Aided Mol Des. 2008. PMID: 18196463 Free PMC article.

6

(Thermo)dynamic role of receptor flexibility, entropy, and motional correlation in protein-ligand binding.

Baron R, McCammon JA. Baron R, et al. Chemphyschem. 2008 May 16;9(7):983-8. doi: 10.1002/cphc.200700857. Chemphyschem. 2008. PMID: 18418822

7

Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence Properties.

Baron R, Hünenberger PH, McCammon JA. Baron R, et al. J Chem Theory Comput. 2009 Dec 8;5(12):3150-3160. doi: 10.1021/ct900373z. J Chem Theory Comput. 2009. PMID: 20011626 Free PMC article.

8

How Can Hydrophobic Association Be Enthalpy Driven?

Setny P, Baron R, McCammon JA. Setny P, et al. Among authors: baron r. J Chem Theory Comput. 2010 Sep 14;6(9):2866-2871. doi: 10.1021/ct1003077. Epub 2010 Aug 24. J Chem Theory Comput. 2010. PMID: 20844599 Free PMC article.

9

Molecular mimicry and ligand recognition in binding and catalysis by the histone demethylase LSD1-CoREST complex.

Baron R, Binda C, Tortorici M, McCammon JA, Mattevi A. Baron R, et al. Structure. 2011 Feb 9;19(2):212-20. doi: 10.1016/j.str.2011.01.001. Structure. 2011. PMID: 21300290 Free PMC article.

10

Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies.

Lawrenz M, Baron R, Wang Y, McCammon JA. Lawrenz M, et al. Among authors: baron r. J Chem Theory Comput. 2011 Jun 2;7(7):2224-2232. doi: 10.1021/ct200230v. J Chem Theory Comput. 2011. PMID: 21811708 Free PMC article.

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