Mobley Lab at UC Irvine
- 71 followers
- University of California, Irvine
- http://www.mobleylab.org
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drug-computing
drug-computing PublicEducational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
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alchemical-analysis
alchemical-analysis PublicAn open tool implementing some recommended practices for analyzing alchemical free energy calculations
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basic_simulation_training
basic_simulation_training PublicA document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some t…
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benchmarksets
benchmarksets PublicBenchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
Repositories
- slow-rotations Public
MobleyLab/slow-rotations’s past year of commit activity - blues Public
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
MobleyLab/blues’s past year of commit activity - drug-computing Public
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
MobleyLab/drug-computing’s past year of commit activity - SeparatedTopologies Public
Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
MobleyLab/SeparatedTopologies’s past year of commit activity - ConformerDependentCharges Public
MobleyLab/ConformerDependentCharges’s past year of commit activity - qm-theory-benchmark Public
MobleyLab/qm-theory-benchmark’s past year of commit activity - alchemical-analysis Public
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
MobleyLab/alchemical-analysis’s past year of commit activity
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