Lopes P - Search Results

1

High pressure ³¹P NMR spectroscopy on guanine nucleotides.

Spoerner M, Karl M, Lopes P, Hoering M, Loeffel K, Nuehs A, Adelsberger J, Kremer W, Kalbitzer HR. Spoerner M, et al. Among authors: lopes p. J Biomol NMR. 2017 Jan;67(1):1-13. doi: 10.1007/s10858-016-0079-0. Epub 2016 Dec 23. J Biomol NMR. 2017. PMID: 28012125

2

Equilibria between conformational states of the Ras oncogene protein revealed by high pressure crystallography.

Girard E, Lopes P, Spoerner M, Dhaussy AC, Prangé T, Kalbitzer HR, Colloc'h N. Girard E, et al. Among authors: lopes p. Chem Sci. 2022 Jan 13;13(7):2001-2010. doi: 10.1039/d1sc05488k. eCollection 2022 Feb 16. Chem Sci. 2022. PMID: 35308861 Free PMC article.

3

Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles.

Best RB, Zhu X, Shim J, Lopes PE, Mittal J, Feig M, Mackerell AD Jr. Best RB, et al. J Chem Theory Comput. 2012 Sep 11;8(9):3257-3273. doi: 10.1021/ct300400x. Epub 2012 Jul 18. J Chem Theory Comput. 2012. PMID: 23341755 Free PMC article.

4

Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field.

Baker CM, Lopes PE, Zhu X, Roux B, Mackerell AD Jr. Baker CM, et al. J Chem Theory Comput. 2010 Mar 1;6(4):1181-1198. doi: 10.1021/ct9005773. J Chem Theory Comput. 2010. PMID: 20401166 Free PMC article.

5

Force Field for Peptides and Proteins based on the Classical Drude Oscillator.

Lopes PE, Huang J, Shim J, Luo Y, Li H, Roux B, Mackerell AD Jr. Lopes PE, et al. J Chem Theory Comput. 2013 Dec 10;9(12):5430-5449. doi: 10.1021/ct400781b. J Chem Theory Comput. 2013. PMID: 24459460 Free PMC article.

6

Intrinsic energy landscapes of amino acid side-chains.

Zhu X, Lopes PE, Shim J, MacKerell AD Jr. Zhu X, et al. J Chem Inf Model. 2012 Jun 25;52(6):1559-72. doi: 10.1021/ci300079j. Epub 2012 May 24. J Chem Inf Model. 2012. PMID: 22582825 Free PMC article.

7

Recent Developments and Applications of the CHARMM force fields.

Zhu X, Lopes PE, Mackerell AD Jr. Zhu X, et al. Wiley Interdiscip Rev Comput Mol Sci. 2012 Jan;2(1):167-185. doi: 10.1002/wcms.74. Epub 2011 Jun 28. Wiley Interdiscip Rev Comput Mol Sci. 2012. PMID: 23066428 Free PMC article.

8

Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields.

Lin B, Lopes PE, Roux B, MacKerell AD Jr. Lin B, et al. J Chem Phys. 2013 Aug 28;139(8):084509. doi: 10.1063/1.4818731. J Chem Phys. 2013. PMID: 24007020 Free PMC article.

9

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator.

Harder E, Anisimov VM, Vorobyov IV, Lopes PE, Noskov SY, MacKerell AD, Roux B. Harder E, et al. J Chem Theory Comput. 2006 Nov;2(6):1587-97. doi: 10.1021/ct600180x. J Chem Theory Comput. 2006. PMID: 26627029

10

Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.

He X, Lopes PE, Mackerell AD Jr. He X, et al. Biopolymers. 2013 Oct;99(10):724-38. doi: 10.1002/bip.22286. Biopolymers. 2013. PMID: 23703219 Free PMC article.

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