Christ CD - Search Results

1

Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software.

Riniker S, Christ CD, Hansen HS, Hünenberger PH, Oostenbrink C, Steiner D, van Gunsteren WF. Riniker S, et al. Among authors: christ cd. J Phys Chem B. 2011 Nov 24;115(46):13570-7. doi: 10.1021/jp204303a. Epub 2011 Nov 1. J Phys Chem B. 2011. PMID: 22039957

2

Free energy calculations using flexible-constrained, hard-constrained and non-constrained molecular dynamics simulations.

Christen M, Christ CD, van Gunsteren WF. Christen M, et al. Among authors: christ cd. Chemphyschem. 2007 Jul 16;8(10):1557-64. doi: 10.1002/cphc.200700176. Chemphyschem. 2007. PMID: 17577902

3

Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation.

Christ CD, Van Gunsteren WF. Christ CD, et al. J Comput Chem. 2009 Aug;30(11):1664-79. doi: 10.1002/jcc.21325. J Comput Chem. 2009. PMID: 19504591

4

Basic ingredients of free energy calculations: a review.

Christ CD, Mark AE, van Gunsteren WF. Christ CD, et al. J Comput Chem. 2010 Jun;31(8):1569-82. doi: 10.1002/jcc.21450. J Comput Chem. 2010. PMID: 20033914 Review.

5

Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors.

Riniker S, Christ CD, Hansen N, Mark AE, Nair PC, van Gunsteren WF. Riniker S, et al. Among authors: christ cd. J Chem Phys. 2011 Jul 14;135(2):024105. doi: 10.1063/1.3604534. J Chem Phys. 2011. PMID: 21766923

6

Enveloping distribution sampling: a method to calculate free energy differences from a single simulation.

Christ CD, van Gunsteren WF. Christ CD, et al. J Chem Phys. 2007 May 14;126(18):184110. doi: 10.1063/1.2730508. J Chem Phys. 2007. PMID: 17508795

7

Multiple free energies from a single simulation: extending enveloping distribution sampling to nonoverlapping phase-space distributions.

Christ CD, van Gunsteren WF. Christ CD, et al. J Chem Phys. 2008 May 7;128(17):174112. doi: 10.1063/1.2913050. J Chem Phys. 2008. PMID: 18465915

8

Simple, Efficient, and Reliable Computation of Multiple Free Energy Differences from a Single Simulation: A Reference Hamiltonian Parameter Update Scheme for Enveloping Distribution Sampling (EDS).

Christ CD, van Gunsteren WF. Christ CD, et al. J Chem Theory Comput. 2009 Feb 10;5(2):276-86. doi: 10.1021/ct800424v. J Chem Theory Comput. 2009. PMID: 26610104

9

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Fox SJ, Pittock C, Tautermann CS, Fox T, Christ C, Malcolm NO, Essex JW, Skylaris CK. Fox SJ, et al. J Phys Chem B. 2013 Aug 15;117(32):9478-85. doi: 10.1021/jp404518r. Epub 2013 Aug 5. J Phys Chem B. 2013. PMID: 23841453

10

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.

Sherborne B, Shanmugasundaram V, Cheng AC, Christ CD, DesJarlais RL, Duca JS, Lewis RA, Loughney DA, Manas ES, McGaughey GB, Peishoff CE, van Vlijmen H. Sherborne B, et al. Among authors: christ cd. J Comput Aided Mol Des. 2016 Dec;30(12):1139-1141. doi: 10.1007/s10822-016-9996-y. Epub 2016 Dec 24. J Comput Aided Mol Des. 2016. PMID: 28013427

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