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---
layout: default
---
<!--
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html5up.net | @n33co
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<!-- Main -->
<article id="main">
<section id="cta">
<header class="special container">
<span class="icon fa-trophy"></span>
<h2><strong>Curriculum Vitae</strong></h2>
<!--<p>For a shorter, printable version of my CV, click <a href="GregoryRoss_CV_July2016.pdf"> here</a>.</p> -->
<p></p>
<ul class="buttons">
<div>
<li><a href="#cv_research_experience" class="button fit scrolly">Experience</a></li><li><a href="#cv_education" class="button fit scrolly">Education</a></li>
</div>
<p></p>
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<li><a href="#cv_teaching" class="button fit scrolly">Teaching Experience</a></li><li><a href="#cv_awards" class="button fit scrolly">Awards</a></li>
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<h3><strong>Experience</strong></h3>
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</section>
</div>
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<div class="8u skel-cell-important">
<!-- Content -->
<div class="content">
<section>
<h4> Schrodinger Inc., US/UK </br> 2017 – PRESENT </h4>
<p>
<italic>Principal Scientist I</italic> </br>
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 <ul style="margin-top:-30px;">
<li type="square"> Identifying and implementing methods to improve free energy prediction </li>
<li type="square"> Leveraging drug discovery data for closer integration of machine learning techniques into FEP+</li>
<li type="square"> Generalising FEP+’s treatment of alternate conformer and protonation states</li>
<li type="square"> Spearheading a large-scale benchmark of experimental error and FEP accuracy</li>
<li type="square"> Collaborating with the force field team to identify areas for improvement</li>
<li type="square"> Led the development and integration of the grand canonical Monte Carlo (GCMC) enhanced water sampling method into FEP+ and Desmond</li>
</ul>
</p>
</section>
<section>
<h4> Memorial Sloan Kettering Cancer Center, US </br> 2016 – 2017 </h4>
<p>
<italic>Postdoctoral research fellow, supervised by John Chodera, PhD</italic> </br>
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.
</p>
</section>
<section>
<h4> University of Southampton, UK   </br> 2013 – 2015</h4>
<p> <italic> Postdoctoral research fellow, supervised by Prof. Jonathan Essex </italic> </br>
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.
</p>
</section>
</div>
</div>
</div>
</section>
<!-- Education -->
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<h3><strong>Education</strong></h3>
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<section>
<h4><b>Dphil</b>, University of Oxford, UK </br> 2010 – 2013</h4>
<p>
Thesis:<italic>Improving Rapid Affinity Calculations for Drug-Protein Interactions</italic></br>
Supervised by Dr. Philip Biggin and Dr. Garrett Morris.</br>
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.
</p>
</section>
<section>
<h4>University of Oxford, UK </br> 2009 - 2010</h4>
<p>
<italic>Systems Approaches to Biomedical Sciences, Industrial Doctorate Centre</italic></br>
A doctoral training centre where I studied the interface between the physical and biological
sciences, with a particular focus on pharmaceutical applications.
</p>
</section>
<section>
<h4><b>Mphys</b>, University of Warwick, UK </br> 2005 – 2009</h4>
<b>1st class honours</b>, graduated top in cohort
<p>
Thesis: <italic>Statistical Mechanical Modelling of Homologous Chromosome Recognition and Pairing</italic></br>
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.
</p>
</section>
</div>
</div>
</div>
</section>
<!-- Teaching Experience -->
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<div class="content">
<section>
<h4> Teaching assistant for chemistry problems classes</br> University of Southampton, 2013 – 2015</h4>
<p>
Supervising problems classes on first-year chemistry topics such as thermodynamics and kinetics.
</p>
</section>
<section>
<h4> Supervisor for free energy workshop </br> University of Southampton, 2014</h4>
<p>
Wrote course material and tutored for a simulations workshop.
</p>
</section>
<section>
<h4> <strong>Administrator for biochemists problems classes </strong> </br> University of Oxford, 2012 – 2013</h4>
<p>
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.
</p>
</section>
<section>
<h4> Tutor of mathematics for biochemists </br> University of Oxford, 2011 – 2013</h4>
<p>
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.
</p>
</section>
<section>
<h4> Course tutor for computational biochemistry </br> University of Oxford, 2011 – 2012</h4>
<p>
Led an annual workshop on computational biochemistry to graduate students,
presenting the material and assisting with the set problems.
</p>
</section>
</div>
</div>
</div>
</section>
<!-- Awards -->
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<section>
<h4>Dean’s Prize for research excellence </br> University of Southampton, 2015</h4>
<p>
Awarded for work carried out during postdoctoral position.
</p>
</section>
<section>
<h4> Software Sustainability Institute open call award </br> University of Southampton, 2015</h4>
<p>
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.
</p>
</section>
<section>
<h4> Publication selected by Faculty of 1000 as being of special significance in its field. </br> University of Oxford, 2013</h4>
<p>
The paper selected was <italic>One size does not fit all: the limits of structure-based models in drug discovery</italic>.
</p>
</section>
<section>
<h4> Styles Prize </br> University of Warwick, 2009</h4>
<p>
Awarded for receiving the highest marks in the MPhys Programme.
</p>
</section>
</div>
</div>
</div>
</section>
<!-- Technical skills -->
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<div class="4u">
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<h3><strong>Technical skills</strong></h3>
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</section>
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<section>
<ul><li type="square">Biomolecular <b>simulation</b> using Monte Carlo and molecular dynamics </li>
<li type="square">Free energy calculation method development and usage</li>
<li type="square">Computational chemistry techniques</li>
<li type="square">Extensive experience of scientific programming with <b>Python</b></li>
<li type="square"><b>Machine learning</b></li>
<li type="square"><b>Bayesian</b> and frequentist statistical inference </li>
<li type="square">Mathematically proficient in <b>physics</b>, and information theory </li>
<li type="square">Website design with HTML and CSS </li>
</ul>
</section>
</div>
</div>
</div>
</section>
<!-- Publications and presentations -->
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<section>
<header>
<h3><strong>Conference talks</strong></h3>
</header>
<p>
For a list of my <b>publications</b>, please see my <a href="https://scholar.google.com/citations?user=Ai8sB8oAAAAJ&hl=en"> Google Scholar </a> page.
</p>
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<section>
<h4>Alchemical free energy workshop, Gottinge, Germany </br> May 2019</h4>
<p>
Title:<italic>"Enhancing relative protein-ligand binding free energy calculations with GCMC simulations of water molecules"</italic>
</p>
</section>
<section>
<h4>American Chemical Society, Boston, US </br> August 2015</h4>
<p>
Title:<italic>"Water sites, networks, and free energy calculations with grand canonical Monte Carlo"</italic>
</p>
</section>
<section>
<h4>Free energy workshop, Muenster, Germany </br> March 2015</h4>
<p>
Title:<italic>"Old dog, new tricks: free energy calculations with grand canonical Monte Carlo"</italic>
</p>
</section>
<section>
<h4>FNES Early Career Conference, Southampton, UK </br> June 2014</h4>
<p>
Title:<italic>"Reproducibility and error in drug protein-binding experiment"</italic>
</p>
</section>
<section>
<h4>American Chemical Society, New Orleans, US</br> April 2013</h4>
<p>
Title:<italic>"One size does not fit all: the limits of structure-based models in drug discovery"</italic>
</p>
</section>
<section>
<h4>Young Modeller’s Forum, London, UK</br> November 2012</h4>
<p>
Title:<italic>"The statistical limits of molecular scoring"</italic>
</p>
</section>
</div>
</div>
</div>
</section>
</article>