Gregory A. Ross

Schrodinger Inc., US/UK
2017 – PRESENT

Principal Scientist I
I am in the FEP+/molecular dynamics team and my main role is to develop methods and workflows that will increase the accuracy, efficiency, domain of applicability, and usability of our software. Some projects are

• Identifying and implementing methods to improve free energy prediction
• Leveraging drug discovery data for closer integration of machine learning techniques into FEP+
• Generalising FEP+’s treatment of alternate conformer and protonation states
• Spearheading a large-scale benchmark of experimental error and FEP accuracy
• Collaborating with the force field team to identify areas for improvement
• Led the development and integration of the grand canonical Monte Carlo (GCMC) enhanced water sampling method into FEP+ and Desmond

Memorial Sloan Kettering Cancer Center, US
2016 – 2017

Postdoctoral research fellow, supervised by John Chodera, PhD
Developed a grand canonical-type sampling technique for the rigorous treatment of salt in atomistic simulations, worked on a constant-pH MD package, investigated simulation methods on th formation of drug nanoparticles, and developed new methods for the calculation of protein-drug binding affinities.

University of Southampton, UK  
2013 – 2015

Postdoctoral research fellow, supervised by Prof. Jonathan Essex
Primary projects involved advancing the theory and methodology of grand canonical Monte Carlo simulations applied to water in protein-ligand complexes. Other projects include the development of a sampling technique for use in fragment-based drug design (in collaboration with AstraZeneca and Astex Pharmaceuticals) protein-ligand free energy calculations, and understanding the sources of error in drug-protein binding experiments.

Dphil, University of Oxford, UK
2010 – 2013

Thesis:Improving Rapid Affinity Calculations for Drug-Protein Interactions
Supervised by Dr. Philip Biggin and Dr. Garrett Morris.
Topics included predicting the role of water in protein-ligand binding, the incorporation of explicit water in rapid scoring functions, and applying statistical learning theory and information theory to understanding the fundamental sources of error in empirical protein-ligand scoring functions.

University of Oxford, UK
2009 - 2010

Systems Approaches to Biomedical Sciences, Industrial Doctorate Centre
A doctoral training centre where I studied the interface between the physical and biological sciences, with a particular focus on pharmaceutical applications.

Mphys, University of Warwick, UK
2005 – 2009

Thesis: Statistical Mechanical Modelling of Homologous Chromosome Recognition and Pairing
A combined undergraduate and Masters program, where I received a broad education in a number of fields, with a focus on theoretical physics. My thesis used analytical and numerical models to study the stochastic pairing of chromosomes during meiosis.

Teaching assistant for chemistry problems classes
University of Southampton, 2013 – 2015

Supervising problems classes on first-year chemistry topics such as thermodynamics and kinetics.

Supervisor for free energy workshop
University of Southampton, 2014

Wrote course material and tutored for a simulations workshop.

Administrator for biochemists problems classes
University of Oxford, 2012 – 2013

Duties included supervising mathematics tutors (twelve in total), conducting tutor interviews, observing tutorials, arranging one-to-one classes, invigilating exams and acting as a liaison between students, tutors and the course lecturer, Prof. Elspeth Garman.

Tutor of mathematics for biochemists
University of Oxford, 2011 – 2013

Problems class tutor for up to nine students. Primary duties included leading classes and marking homework and exams, as well as conducting one-to-one tutorials for students.

Course tutor for computational biochemistry
University of Oxford, 2011 – 2012

Led an annual workshop on computational biochemistry to graduate students, presenting the material and assisting with the set problems.

Dean’s Prize for research excellence
University of Southampton, 2015

Awarded for work carried out during postdoctoral position.

Software Sustainability Institute open call award
University of Southampton, 2015

As part of a team, won the assistance of technical consultant over a six-month period increase the usability of the in-house lab software, ProtoMS.

Publication selected by Faculty of 1000 as being of special significance in its field.
University of Oxford, 2013

The paper selected was One size does not fit all: the limits of structure-based models in drug discovery.

Styles Prize
University of Warwick, 2009

Awarded for receiving the highest marks in the MPhys Programme.

• Biomolecular simulation using Monte Carlo and molecular dynamics
• Free energy calculation method development and usage
• Computational chemistry techniques
• Extensive experience of scientific programming with Python
• Machine learning
• Bayesian and frequentist statistical inference
• Mathematically proficient in physics, and information theory
• Website design with HTML and CSS

Alchemical free energy workshop, Gottinge, Germany
May 2019

Title:"Enhancing relative protein-ligand binding free energy calculations with GCMC simulations of water molecules"

American Chemical Society, Boston, US
August 2015

Title:"Water sites, networks, and free energy calculations with grand canonical Monte Carlo"

Free energy workshop, Muenster, Germany
March 2015

Title:"Old dog, new tricks: free energy calculations with grand canonical Monte Carlo"

FNES Early Career Conference, Southampton, UK
June 2014

Title:"Reproducibility and error in drug protein-binding experiment"

American Chemical Society, New Orleans, US
April 2013

Title:"One size does not fit all: the limits of structure-based models in drug discovery"

Young Modeller’s Forum, London, UK
November 2012

Title:"The statistical limits of molecular scoring"