Protein-Protein Interactions
Loop Conformational Sampling
Algorithm Development
Specialized Solvent Models
Computational Chemistry
De novo and parameterized models. Special focus on solvent models for accurate electrostatic contributions.
Scientific Software
Combining computational solutions to solve new problems. Improving user interfaces for enhanced productivity.
Machine Learning
Making sense of data from established state of the art mathematical and statistical methods.
Github
Open source software for a vibrant developing community.
Docker
Container technology for easy deployments.
Google Cloud Platform
Expanding platform resources for fitting your problem size.
Solving Protein Problems with Insights from Computational Models
and Data Analysis
Using state of the art force fields and solvent models.
What is Entropy Maxima?
"...A system that is not alive... fades away into a dead, inert lump of matter. A permanent state is reached, in which no observable events occur. The physicist calls this the state of thermodynamical equilibrium, or of ‘maximum entropy'" What is life? Erwin Schrodinger
What an organism feeds upon is negative entropy. Or, to put it less paradoxically, the essential thing in metabolism is that the organism succeeds in freeing itself from all the entropy it cannot help producing while alive. What is life? Erwin Schrodinger
"The entropy maximum principle has a corollary that is an energy minimum principle"
David Chandler