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René Pool

dblp:44/2118 · DBLP profile ↗
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2ranked-venue papers
0as first author
0since 2021 · last 2014
0000-0001-5579-0933ORCID · corroborated

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 2

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
2 papers
Computational science and engineering · 50% Bioinformatics and computational biology · 50%

Topics — the 6 heaviest of 7, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › computational structural biology
binding free energy prediction
0.212014
Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins · Bioinform. 2014
Computational science and engineering › computational chemistry › molecular simulation › molecular dynamics
coarse-grained simulation
0.212014
Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins · Bioinform. 2014
Computational science and engineering › computational chemistry › molecular simulation
molecular dynamics
0.212014
Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins · Bioinform. 2014
Bioinformatics and computational biology › protein analysis
protein-protein interaction
0.212014
Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins · Bioinform. 2014
Bioinformatics and computational biology › molecular informatics › molecular modeling
biomolecular simulation
0.112012
Charge Group Partitioning in Biomolecular Simulation · RECOMB 2012
Computational science and engineering › computational chemistry
molecular simulation
0.112012
Charge Group Partitioning in Biomolecular Simulation · RECOMB 2012

Methods — techniques the papers use, named apart from their topics

coarse-grained molecular dynamics · 0.2atomistic molecular dynamics · 0.2clustering · 0.1
YearPublicationVenuePosition
2014 Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins
abstract
MOTIVATION: To assess whether two proteins will interact under physiological conditions, information on the interaction free energy is needed. Statistical learning techniques and docking methods for predicting protein-protein interactions cannot quantitatively estimate binding free energies. Full atomistic molecular simulation methods do have this potential, but are completely unfeasible for large-scale applications in terms of computational cost required. Here we investigate whether applying coarse-grained (CG) molecular dynamics simulations is a viable alternative for complexes of known structure. RESULTS: We calculate the free energy barrier with respect to the bound state based on molecular dynamics simulations using both a full atomistic and a CG force field for the TCR-pMHC complex and the MP1-p14 scaffolding complex. We find that the free energy barriers from the CG simulations are of similar accuracy as those from the full atomistic ones, while achieving a speedup of >500-fold. We also observe that extensive sampling is extremely important to obtain accurate free energy barriers, which is only within reach for the CG models. Finally, we show that the CG model preserves biological relevance of the interactions: (i) we observe a strong correlation between evolutionary likelihood of mutations and the impact on the free energy barrier with respect to the bound state; and (ii) we confirm the dominant role of the interface core in these interactions. Therefore, our results suggest that CG molecular simulations can realistically be used for the accurate prediction of protein-protein interaction strength. AVAILABILITY AND IMPLEMENTATION: The python analysis framework and data files are available for download at http://www.ibi.vu.nl/downloads/bioinformatics-2013-btt675.tgz.
Ali May, René Pool, Erik van Dijk, Jochem Bijlard, Sanne Abeln, Jaap Heringa, K. Anton Feenstra
Bioinform.2
2012 Charge Group Partitioning in Biomolecular Simulation
Stefan Canzar, Mohammed El-Kebir, René Pool, Khaled M. Elbassioni, Alpeshkumar K. Malde, Alan E. Mark, Daan P. Geerke, Leen Stougie, Gunnar W. Klau
RECOMB3