A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.

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Genheden, SamuelLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH (författare)

A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.

Artikel/kapitelEngelska2011

Förlag, utgivningsår, omfång ...

2010-12-06
Wiley,2011
electronicrdacarrier

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LIBRIS-ID:oai:lup.lub.lu.se:5663cbf3-f18c-4429-b4ec-1d0169d9cb1f
https://lup.lub.lu.se/record/1756716URI
https://doi.org/10.1002/jcc.21546DOI

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Språk:engelska
Sammanfattning på:engelska

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We study how the results of molecular dynamics (MD) simulations are affected by various choices during the setup, e.g., the starting velocities, the solvation, the location of protons, the conformation of His, Asn, and Gln residues, the protonation and titration of His residues, and the treatment of alternative conformations. We estimate the binding affinity of ligands to four proteins calculated with the MM/GBSA method (molecular mechanics combined with a generalized Born and surface area solvation energy). For avidin and T4 lysozyme, all variations gave similar results within 2 kJ/mol. For factor Xa, differences in the solvation or in the selection of alternative conformations gave results that are significantly different from those of the other approaches by 4-6 kJ/mol, whereas for galectin-3, changes in the conformations, rotations, and protonation gave results that differed by 10 kJ/mol, but only if residues close to the binding site were modified. This shows that the results of MM/GBSA calculations are reasonably reproducible even if the MD simulations are set up with different software. Moreover, we show that the sampling of phase space can be enhanced by solvating the systems with different equilibrated water boxes, in addition to the common use of different starting velocities. If different conformations are available in the crystal structure, they should also be employed to enhance the sampling. Protonation, ionization, and conformations of Asn, Gln, and His may also be used to enhance sampling, but great effort should be spent to obtain as reliable predictions as possible close to the active site.

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NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng

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Ryde, UlfLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-ury (författare)
BeräkningskemiEnheten för fysikalisk och teoretisk kemi (creator_code:org_t)

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Ingår i:Journal of Computational Chemistry: Wiley32:2, s. 187-1951096-987X0192-8651

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Av författaren/redakt...: Genheden, Samuel; Ryde, Ulf

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NATURVETENSKAP: NATURVETENSKAP; och Kemi; och Teoretisk kemi

Artiklar i publikationen: Journal of Compu ...

Av lärosätet: Lunds universitet

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