Current funding

NIH R01 GM121505 (PI: Chodera)
National Institutes of Health
Quantitative dissection of the origin of kinase inhibitor selectivity
The goal of this project is to characterize the role of conformational reorganization energetics in achieving targeted kinase inhibitor selectivity.
Budget: $1.25M direct costs to the lab / 5 years
Project Dates: 9/15/2017 - 8/31/2022

NIH R01 GM124270 (PI: David Mobley, UCI)
Advancing predictive physical modeling through focused development of model systems to drive new modeling innovations
The goal of this project is to enable blind community challenges that drive progress toward quantitative accuracy in the field of computational physical modeling of drug-receptor interactions.
Budget: $504,494 direct costs to the lab / 4 years
Project Dates: 9/10/2018 - 8/31/2022

NSF CHE-1738979 : NSF Data-Driven Discovery Science in Chemistry (D3SC)
National Science Foundation
D3SC: EAGER: Collaborative research: A probabilistic framework for automated force field parameterization from experimental datasets
The goal of this proposal is to explore Bayesian approaches to determining forcefield parameters from experimental data and propagating uncertainty in predictions.
Budget: $179,907 total costs to the lab
Project Dates: 8/1/2017-7/31/2019
Project Direct Costs: $104,113
Project Indirect Costs: $75,794

Merck KGaA Collaboration
Merck KGaA
Developing automated workflows for absolute alchemical free energy calculations with YANK
The goal of this project is to develop automated workflows for absolute alchemical free energy calculations with YANK, an open source code developed in the lab.
Dates: 7/26/2016 - 1/25/2019
Total costs $387,176 / 2 years

Silicon Therapeutics Collaboration
Silicon Therapeutics
Development of Efficient Open Source Free Energy-Based Lead Optimization Algorithms
The goal of this project is to compare the performance of single-replica and nonequilibrium alchemical free energy methods for relative free energy calculations.
Dates: 5/17/2017 - 11/17/2018
Total costs: $84,076

Relay Therapeutics Collaboration
Relay Therapeutics
Development of efficient open source cloud-enabled free energy based lead optimization algorithms and integrative Bayesian model of experimental biophysical and molecular simulation data
The goal of this project is to develop open source scalable cloud workflows for lead optimization using relative and absolute alchemical free energy calculations, as well as Bayesian integrative modeling techniques for experimental biophysical data and molecular simulations.
Dates: 4/5/2018 - 4/5/2019
Budget: $74,074 annual direct costs

Entasis Therapeutics Collaboration
Entasis Therapeutics
Development of efficient equilibrium and nonequilibrium algorithms for predicting small molecule porin permeation with potential of mean force methods
The goal of this project is to develop algorithms and open source tools for efficient equilibrium and nonequilibrium potential of mean force calculations for bacterial porins.
Dates: 4/5/2018 - 4/5/2019
Budget: $74,074 annual direct costs

Parker Institute for Cancer Immunotherapy Pilot Grant
Parker Institute for Cancer Immunotherapy
Physics-based computational prediction of cancer-associated mutant MHC class II epitopes
Project Period Dates: 4/2/2018 - 4/1/2019
Project period: $75,000 direct costs / $11,250 indirect costs

Sloan Kettering Institute

NIH P30CA008748 : MSKCC Cancer Center grant (PI: Thompson)
National Institutes of Health

Cycle for Survival


Completed funding

Starr Foundation Grant I8-A8-058 (PI: Minkui Luo)
Designing sinefungin scaffolds as specific protein methyltransferase inhibitors
The goal of this project is to design selective inhibitors for protein lysine methyltransferases
Budget: $125K direct costs to our lab / year for 2 years
Dates: 01/01/2015 - 6/30/2017
co-Is: Scott Armstrong, Angela Koehler (Broad), Lei Shi (WCMC)

Astra-Zeneca iMED Collaboration (PI: Chodera)
Evaluating the potential for Markov state models of conformational dynamics to advance quantitative prediction of thermodynamics and kinetics of selective kinase inhibitors
The goal of this project is to evaluate the potential for Markov state models of conformational dynamics to quantitatively predict the thermodynamics and kinetics of selective kinase inhibitors to CK2 and SYK.
Dates: 7/30/2015 - 1/30/2017
Total costs $176,258 / 15 months

Louis V Gerstner Young Investigators Award
Budget: $75K direct costs / year for three years
Dates: 2/1/2013-1/31/2016


Advisory board memberships

Current:

OpenEye Scientific (21 Aug 2018 - )

Previous:

Schrödinger (6 Nov 2013 - 17 Aug 2018)