Downloads provided by UsageCountsSupporting material of "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints"
Karrenbrock, Maurice; Procacci, Piero; Gervasio, Francesco Luigi;
Supporting material of "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints"
V. Rizzi is acknowledged for useful discussions and help with manuscript revision. We acknowledge PRACE and the Swiss National Supercomputing Centre (CSCS) for large supercomputer time allocations on Piz Daint, project IDs: pr126, s1107, s1169, s1228. FLG acknowledges the Swiss National Science Foundation and Bridge for financial support (projects number: 200021_204795 and 40B2-0_203628). PP acknowledges the National Recovery and Resilience Plan, Mission 4 Component 2 - Investment 1.4 funded by the European Union - NextGenerationEU (CUP B83C22002830001).
Supporting material of the paper "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints". The directory is fully documented with README files. Differences of V2.0 with V1.0: Due to a software bug we had to re-parametrize the ligands whose torsions were parametized with ANI-2.X (ligand 6 and 7). During the peer reviewing process we also parametrized with ANI-2.X and docked ligand 8.
- University of Geneva Switzerland
- SIB Swiss Institute of Bioinformatics Switzerland
- University of Florence Italy
- University College London United Kingdom
- University of Lausanne Switzerland
Loose Tight restraint, absolute binding free energy, virtual double system single box, Loose-Tight restraint, non equilibrium alchemical transformations, bromodomain, vDSSB, BRD4, alchemical transformations
Loose Tight restraint, absolute binding free energy, virtual double system single box, Loose-Tight restraint, non equilibrium alchemical transformations, bromodomain, vDSSB, BRD4, alchemical transformations
selected citations These citations are derived from selected sources.This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).0 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Average influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Average impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Average views 22 downloads 3 - 22views3downloads
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This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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