Team
Leadership team
Our leadership team brings together veteran biopharma executives, leading academics, and seasoned entrepreneurs to advance our mission of transforming therapeutic and materials design to improve human health and quality of life.
Ramy Farid, Ph.D., is president, chief executive officer, and a member of the board of directors. He joined Schrödinger in 2002 and helped advance the company's computational platform and drug discovery portfolio while assuming positions of increasing responsibility before becoming CEO in 2017. Dr. Farid has played a key role in implementing major strategic initiatives, including more than 40 research collaborations and joint ventures, and led the company through its initial public offering in 2020. Dr. Farid currently serves on the board of directors of Ajax Therapeutics, ShouTi, and Oak Hill Bio. Previously, he has served on the board of Nimbus Therapeutics, a biotechnology company he helped found in 2009. He also served on the board of directors of Morphic Therapeutic, and he currently serves on Morphic’s scientific advisory board. Dr. Farid began his career in academia and was an assistant professor in the chemistry department at Rutgers University. He was a National Institutes of Health postdoctoral fellow in the Department of Biochemistry and Biophysics at the University of Pennsylvania and received his doctorate degree in chemistry from Caltech. He is an author on 70 peer reviewed publications.
Robert Abel, Executive Vice President and Chief Computational Scientist, joined Schrödinger in 2009, is responsible for advancing Schrödinger’s computational science platform. He also leads the computational chemistry team within Schrödinger’s drug discovery group. Robert obtained his PhD from Columbia University, where he was awarded NSF and DHS research fellowships. His thesis work with Professor Richard Friesner involved developing methods to quantify the role of solvent in protein-ligand binding. Robert has co-authored multiple patent applications, and continues to publish extensively on a wide variety of topics in computational chemistry.
Karen Akinsanya, President of R&D, Therapeutics, joined Schrödinger in 2018. Karen leads the company’s therapeutics group which is responsible for preclinical drug discovery, translational research, and early clinical development, in addition to drug discovery business development and collaborations. She has more than 25 years of experience in academia, pharmaceutical R&D, partnerships, and licensing. Karen joined Merck Research Labs in 2005 and held positions of increasing responsibility in clinical pharmacology as a development team leader working on first-in-human studies through late-stage label studies before joining Discovery Preclinical & Early Development as a therapeutic area lead and then a search and evaluation lead in business development. Karen received her Ph.D. from the Royal Postgraduate Medical School at Imperial College in London, in endocrine physiology. After post-doctoral training at Imperial and the Ludwig Institute for Cancer Research (UCL), Karen joined Ferring Pharmaceuticals in R&D working across sites in the UK and US. At Ferring, she led the discovery of a family of dipeptidyl peptidases related to DPPIV and pre-clinical characterization of FDA-approved FIRMAGON® for prostate cancer.
Mike Beachy, Senior Vice President, Software Development, joined Schrödinger in 2003. He is responsible for engineering management, scientific software infrastructure, and software delivery. Prior to this, he served as a vice president of engineering at a small internet start-up company. Mike received a B.S. in Chemistry from MIT and earned his Ph.D. in Chemistry from Columbia University. While at Columbia he worked in the Friesner group, where he focused on parallel implementations of quantum chemistry code.
Shane Brauner, Executive Vice President and Chief Information Officer, joined Schrödinger in 2009. Prior to joining Schrödinger, Shane held technical and leadership roles in a variety of organizations from academia and startups to mid-sized and Fortune 50 companies. Shane brings nearly two decades of experience enabling research and high-performance computing. Shane combines a deep technical background with a focus on enabling people and organizations through technology. He holds a Bachelor of Science degree in Computer Science from the University of Houston.
Jennifer Daniel, Executive Vice President and Chief Human Resources Officer, first joined Schrödinger for the period 2002 - 2009 as VP of Human Resources, and rejoined the company in 2017 as Senior Vice President and Chief Human Resources Officer. Jennifer has held SVP HR roles in technology companies, including Juno Online Services (JWEB) and Outbrain Inc. She holds an M.L.A. from the University of Pennsylvania and a B.A. from American University.
Paul Davie, Executive Vice President, Sales, joined Schrödinger in 2017 from his previous role as General Manager for the Cambridge Crystallographic Data Centre's US operations. Prior to that, Paul enjoyed a long career in business roles within molecular modeling and informatics companies. This started at molecular modeling pioneer Chemical Design, before leaving to join Oxford Molecular to build their European business operations, which he led through their IPO and subsequent growth. Following OM's acquisition by MSI, Paul became the European General Manager at the newly-formed Accelrys. In his only break from computational chemistry, Paul co-founded and grew a database security company which Oracle acquired to provide their database Firewall. He then returned to cheminformatics as CEO of ligand-based design company, InhibOx.
Paul graduated in Chemistry from Oxford University, undertook post-grad studies at the Fritz-Haber-Institut in West Berlin and holds an MBA from The Open University, UK.
Erin Davis, Senior Vice President of Enterprise Informatics joined Schrodinger in 2016. She is responsible for the business, science, and development of Schrodinger's enterprise informatics and modeling platform, LiveDesign, and has overseen its growth across the pharmaceutical industry. In addition, she leads the Discovery Informatics team to support Schrodinger's collaborative and wholly owned internal drug discovery programs. Prior to joining Schrödinger, Erin held several leadership positions, including Head of US Consulting for ChemAxon and Scientific Relations Manager for the Cambridge Crystallographic Data Centre. Before moving to industry, she spent several years in academia researching neurochemical and antimicrobial drug design, leading to many publications and one patent. Erin earned a PhD from the University of Montana in 2006 with a focus on the computational design of CNS compounds.
Mathew D. Halls, Senior Vice President of Materials Science, is responsible for leading the materials science program at Schrödinger. Prior to joining Schrödinger in 2012, he was a senior scientist and account manager at Materials Design, Inc. and Accelrys, Inc. Before that he held the prestigious E.R. Davidson Fellowship in theoretical chemistry at Indiana University and earlier was the Manager of the Scientific Simulation and Modeling Group at Zyvex Corporation. Mat has worked with Fortune 500 companies to advance the adoption of atomic-scale materials modeling techniques in diverse industries including aerospace, electronics and specialty chemicals. He has made significant research contributions in areas such as computational spectroscopy, organic optoelectronic materials, nanocarbon-polymer interfaces, thin-film precursors and deposition processes and battery electrolyte additives; with his work being cited more than 5000 times.
Jenny Herman, Senior Vice President, Finance and Corporate Controller, leads the company’s finance, accounting and payroll teams. She joined Schrödinger in 2002 as the company’s only accountant, and has held positions of increasing responsibility. She assumed the role of Controller in 2010, Vice President of Finance in 2019, and was promoted to her current position in 2021. During her tenure, Jenny has played a significant role in Schrödinger’s private financings, initial public offering, and subsequent follow-on, which has raised over $750 million in gross proceeds collectively. Prior to joining Schrödinger, Jenny worked at NYK Logistics (North America) in corporate accounting. Jenny graduated from University of Montana School of Business where she received her B.S. in both Accounting and Financial Management, as well as her B.A. in Drama and Dance. She is a certified public accountant.
Patrick Lorton, Executive Vice President and Chief Technology Officer, joined Schrödinger in 2006. He is responsible for defining Schrödinger’s technology platform, as well as directing all software engineering teams. Pat joined the company as an engineer, and has worked on an array of science projects and provided leadership to both Maestro and LiveDesign development. He received his Bachelor’s degrees in Computer Science, Chemistry, and Mathematics from Indiana University, during which time he focused his research on High Performance Computing and applied Molecular Dynamics.
Jaren Madden, Senior Vice President, Investor Relations and Corporate Communications, joined Schrödinger in November 2020. Jaren had previously served as Vice President, Investor Relations and Corporate Communications at Gamida Cell Ltd since August 2018. Jaren brings to Schrödinger over 20 years of experience in biotechnology, investor relations and communications. Before joining Gamida Cell, she served as the global head of research and development communications at Shire Pharmaceuticals, plc. Prior to joining Shire, Jaren led the investor relations and communications team at Infinity Pharmaceuticals, Inc. from 2010 to 2017. She also held communications and investor relations roles of increasing responsibility at Feinstein Kean Healthcare, Alkermes plc and Vertex Pharmaceuticals, Inc. Jaren earned a B.S. in Ecology and Evolutionary Biology and an M.S. in Botany from the University of Connecticut and an M.B.A. from Boston University.
Geoff Porges, MBBS., is chief financial officer. He joined Schrödinger in 2022 to lead the company’s financial operations, investor relations and corporate affairs activities, and business development and strategic planning for the company’s proprietary pharmaceuticals and biopharmaceutical collaborations. Geoff joined Schrödinger from SVB Securities, where he was most recently vice chairman. From 2015 until 2022, he was senior managing director, director of therapeutics research and senior research analyst at SVB Securities and at Leerink prior to its acquisition by SVB Securities. In that capacity, he led the Leerink/SVB therapeutics research team and personally provided research coverage for established and emerging diversified biopharmaceutical companies. Prior to joining SVB Securities, he was the biotechnology research analyst at Alliance Bernstein for 13 years. Earlier in his career, Geoff held executive positions at BTG plc and Merck, including leading the commercialization of Merck’s human vaccines. Geoff earned his medical degree from the University of Sydney and trained in pediatric and internal medicine in Australia. He is also a graduate of Harvard Business School where he was a Baker Scholar.
Raghu Rangaswamy, Vice President of India Operations, joined Schrödinger in 2004 as a technical support scientist, and has been promoted to his current position since 2013. Raghu manages business development and administration of Schrödinger’s India office. He was the university topper (gold medalist) and received his Masters in Pharmacy from MGR Medical University and completed his MBA and PG diploma in Bioinformatics from Madurai Kamaraj University. Prior to joining Schrödinger, Raghu started his career as an Assistant professor in PSG Medical College and worked as a Bioinformatics Scientist in Biocon, DSQ Biotech, and Tata Elxsi. Raghu is well-known in the bioinformatics and molecular modeling community in India, and he sits on the academic advisory board of many Indian universities. He is also a trustee and secretary to Friends of Camphill India, an organization dedicated to mentally challenged children.
Matt Repasky, Senior Vice President of Life Sciences Products, and leader of the scientific and technical support groups, joined Schrödinger in 2002. He received his Ph.D. in Chemistry from Yale University in the laboratory of Prof. William Jorgensen. Since joining the company as a scientific developer, he has held several management roles including product manager of the
Tomoko Satoh, Ph.D., Vice President, Representative Director, Japan Operations, joined Schrödinger in 2021. Tomoko had previously served as Executive Director, MRL BD&L, at MSD K.K. Before that, she spent over 10 years at Bayer Yakuhin in roles of increasing responsibilities in the business development and research units. Tomoko has decades of experience in the R&D field and has supported several MRL functions throughout her various roles. Prior to her time at Bayer Yakuhin, she was Chief and Scientist in the Biological Screening Group at Nippon Roche. Tomoko earned a B.S. in biology at Nara Women’s University and a Ph.D. from Ochanomizu University.
Robert K. Suto, Ph.D., Vice President, Structural Biology Solutions. As a biochemist with a thorough knowledge of structure-guided drug discovery, Dr. Suto has now been involved in the discovery and development projects of over sixty companies.
Prior to co-founding XTAL in 2005, Dr. Suto served as a lead scientist at Pintex Pharmaceuticals, Inc., a startup company focused on the development of structure-based cancer therapeutics and diagnostics.
During post-doctoral studies with Professor Karolin Luger at Colorado State University, he conducted X-ray crystallography studies of nucleosome core particles containing histone variants and DNA binding polyamide ligands. Dr. Suto received a PhD in Biochemistry from Colorado State University, a MS in Chemistry from the University of Oregon, and a BS in Biochemistry & Biophysics from Washington State University.
Dr. Suto is currently serving as a co-chair of MassBio’s Drug Discovery Working Group. The mission is to provide a forum for drug discovery and early development executives, managers and researches to exchange ideas, information and resources in order to expedite the discovery and validation of new targets and drugs.
Dr. Suto is also currently serving as the Chairman of the Scientific Advisory Board of DNA-SEQ Alliance, Inc., a company focused on helping oncologists to precisely match patients’ genomic profile with targeted therapies.
Frank Taffy is Senior Vice President and Head of Business Development at Schrödinger, which he joined in 2021. Frank has over twenty years of experience in life sciences corporate development and business operations. He currently serves as Board Member of Faxian Therapeutics, Helocyte and Cellvation. Frank co-founded Helocyte and Cellvation, both clinical-stage biopharmaceutical companies, and previously served as their President and Chief Executive Officer. Frank also previously served as Head of Business Affairs at Forest Laboratories, Inc. (now AbbVie, Inc.), where he led the optimization and expansion of the company’s portfolio of marketed pharmaceutical products. Prior to joining Forest, he served as Director of Corporate Development at Life Technologies, Inc. (now Thermo Fisher Scientific), where he led partnering and investment activities, and held board positions on behalf of the company. Frank previously also served as Vice President and General Counsel for a global healthcare investment firm where he directed the formation and interim operation of multiple portfolio companies. He started his career as an intellectual property transactional attorney at the Procter and Gamble Company. Frank received a bachelor’s degree in biochemistry from the University of North Texas and a Juris Doctor degree from Syracuse University College of Law.
Yvonne Tran, Executive Vice President and Chief Legal Officer, joined Schrödinger in 2010. Prior to joining Schrödinger, she served as Senior Corporate Counsel at Oracle America, Inc. and as Deputy General Counsel at DoubleClick Inc. As an in-house lawyer, she negotiated complex intellectual property and commercial transactions and provided legal support on M&A matters and intellectual property litigations. Yvonne worked at various law firms in New York immediately after law school, and her practice included intellectual property counseling and litigation. She has extensive experience in the software and technology services industries. Yvonne graduated from Yale in 1992 with a B.A. in Molecular Biophysics & Biochemistry and from the University of Virginia School of Law in 1995.
Board of directors
Michael Lynton has served as chairman of Schrödinger’s board since October 2018. He served as the CEO of Sony Entertainment from April 2012 until August 2017, overseeing Sony’s global entertainment businesses, including Sony Music Entertainment, Sony/ATV Music Publishing and Sony Pictures Entertainment. Mr. Lynton also served as Chairman and CEO of Sony Pictures Entertainment since January 2004. Prior to joining Sony Pictures, he worked for Time Warner and served as CEO of AOL Europe, President of AOL International and President of Time Warner International, and earlier served as Chairman and CEO of Pearson plc's Penguin Group where he oversaw the acquisition of Putnam, Inc. and extended the Penguin brand to music and the Internet.
Mr. Lynton currently serves as chairman of the board of directors of Snap and Warner Music Group, and he is a member of the board of directors of Ares Management Corporation and The Boston Beer Company. Mr. Lynton holds a B.A. in History and Literature from Harvard College, where he also received his M.B.A.
Ramy Farid, Ph.D., is president, chief executive officer, and a member of the board of directors. He joined Schrödinger in 2002 and helped advance the company's computational platform and drug discovery portfolio while assuming positions of increasing responsibility before becoming CEO in 2017. Dr. Farid has played a key role in implementing major strategic initiatives, including more than 40 research collaborations and joint ventures, and led the company through its initial public offering in 2020. Dr. Farid currently serves on the board of directors of Ajax Therapeutics, ShouTi, and Oak Hill Bio. Previously, he has served on the board of Nimbus Therapeutics, a biotechnology company he helped found in 2009. He also served on the board of directors of Morphic Therapeutic, and he currently serves on Morphic’s scientific advisory board. Dr. Farid began his career in academia and was an assistant professor in the chemistry department at Rutgers University. He was a National Institutes of Health postdoctoral fellow in the Department of Biochemistry and Biophysics at the University of Pennsylvania and received his doctorate degree in chemistry from Caltech. He is an author on 70 peer reviewed publications.
Richard A. Friesner, Ph.D. is a co-founder of Schrödinger and professor of chemistry at Columbia University and director of the Columbia Center for Biomolecular Simulation. He is a member of the National Academy of Sciences and American Academy of Arts of Sciences, and has been awarded a Sloan Foundation Fellowship, a Camille and Henry Dreyfus Teacher-Scholar Award, and an NIH Research Career Development Award. Current interests include quantum chemistry, development of potential functions for molecular simulation, continuum electrostatic models, and protein folding.
Jeffrey A. Chodakewitz, M.D. has extensive experience holding leadership positions in the biopharmaceutical industry and has served as senior advisor to Blackstone Life Sciences since March 2019. Prior to that, Dr. Chodakewitz held leadership roles of increasing responsibility at Vertex Pharmaceuticals, including serving as executive vice president, clinical medicine and external innovation; as executive vice president, global medicines development and medical affairs; and as chief medical officer. Prior to Vertex, he spent over 20 years at Merck, where he served in a number of leadership positions in early clinical research, early-stage development, late-stage development and global scientific strategy. Dr. Chodakewitz currently serves on the board of directors of Adicet Bio, Freeline Therapeutics Holdings and Praxis Precision Medicines. He holds a B.S in Biochemistry cum laude from Yale University and an M.D. from the Yale University School of Medicine.
Gary Ginsberg most recently served as senior vice president and global head of communications at SoftBank, where he was responsible for leading corporate communications strategy and initiatives and overseeing all of the company’s external and internal global communications functions. Before that, Mr. Ginsberg served as executive vice president of corporate marketing and communications at Time Warner. Prior to that, he spent 11 years at News Corporation, serving in several roles, including most recently as executive vice president of global marketing and corporate affairs and a member of the office of the chairman. Mr. Ginsberg currently serves on the board of directors of Townsquare Media. He is also an Adjunct Professor at the Columbia Business School and a member of the Council on Foreign Relations. Mr. Ginsberg holds an A.B. from Brown University and a J.D. from Columbia University School of Law.
Rosana Kapeller-Libermann, M.D., Ph.D., is CEO and president of ROME Therapeutics. She has also served as an entrepreneur in residence at GV, a venture capital investment arm of Alphabet Inc. since November 2018.Prior to co-founding ROME, Dr. Kapeller-Libermann was the founding chief scientific officer of Nimbus Therapeutics from February 2010 to March 2018, where she led the company’s initiative to apply advanced computational technologies to the design and development of novel therapeutics. Before Nimbus, she served as vice president of research at Aileron Therapeutics from August 2005 to September 2009. Early in her career, she worked at Millennium Pharmaceuticals, and she has consulted for Third Rock Ventures and Atlas Venture.Dr. Kapeller-Libermann earned her M.D. from Universidade do Estado do Rio de Janeiro in Brazil and received her Ph.D. in Molecular and Cellular Biology from Tufts University.
Mr. Oberoi is the former executive vice president, global sales and services, of Red Hat, the world’s leading provider of enterprise open source software solutions, where he served from 2012 to 2021. Prior to Red Hat, Mr. Oberoi played critical leadership roles in building software businesses spanning a diverse range of companies, from startups to midsized and Fortune 100 enterprises. He was chief executive officer of Viridity Software from 2010 to 2012 and chief executive officer of Aveksa from 2008 to 2010. He served as an executive vice president of global sales and technical services of Micromuse from 2004 to 2008. Prior to joining Micromuse, Mr. Oberoi held a series of senior executive positions at Hewlett-Packard, including vice president and general manager, worldwide corporate accounts and industries, sales and marketing. Mr. Oberoi serves on the board of directors of Deeplite as well as Proofpoint and Talend, which are both portfolio companies of Thoma Bravo, L.P. Mr. Oberoi received his bachelor's degree from Delhi University and has an MBA from the Kellogg School of Management at Northwestern University.
Gary Sender is the retired Chief Financial Officer of Nabriva Therapeutics. He was in this role from 2016 until 2021. Prior to joining Nabriva, he served as CFO and executive vice president at Synergy Pharmaceuticals from 2015 to 2016. From 2009 until 2015, Mr. Sender served as senior vice president, finance at Shire, supporting its specialty pharmaceuticals business and subsequently its global commercial businesses. Prior to joining Shire, Mr. Sender served as the founding CFO of Tengion from August 2004 to July 2009. Mr. Sender also spent 15 years in several leadership roles within Merck. Mr. Sender received his B.S. from Boston University and an MBA from Carnegie‑Mellon University.
Nancy A. Thornberry has served as chair, R&D of Kallyope since October 2021, and previously she served as chief executive officer of Kallyope from November 2015 to October 2021. Ms. Thornberry also spent over 30 years at Merck where she held a variety of positions including senior vice president and franchise head, diabetes and endocrinology, from April 2011 to July 2013, senior vice president and franchise head, diabetes and obesity, from September 2009 to April 2011, vice president, worldwide basic research head, diabetes and obesity, from February 2007 to September 2009 and executive director, metabolic disorders, from 2004 to February 2007, among other positions. Ms. Thornberry currently serves on the board of directors of Denali Therapeutics. Ms. Thornberry received a B.S. in Chemistry and Biology from Muhlenberg College.
Scientific advisors
Richard A. Friesner, Ph.D. is a co-founder of Schrödinger and professor of chemistry at Columbia University and director of the Columbia Center for Biomolecular Simulation. He is a member of the National Academy of Sciences and American Academy of Arts of Sciences, and has been awarded a Sloan Foundation Fellowship, a Camille and Henry Dreyfus Teacher-Scholar Award, and an NIH Research Career Development Award. Current interests include quantum chemistry, development of potential functions for molecular simulation, continuum electrostatic models, and protein folding.
Barry Honig is a biophysicist who specializes in bioinformatics and in developing theoretical methods for analyzing the physical chemical properties of macromolecules. He is particularly noted for innovating methods to compute and display the electrostatic potentials of macromolecules based on their 3D structures. The computer programs DelPhi and GRASP were developed in his laboratory and are widely used by the academic and industrial communities.
Since 1981, Dr. Honig has been a Professor of Biochemistry and Molecular Biophysics at Columbia University. In 1990, Dr. Honig was elected President of the Biophysical Society, he received an NIH Merit Award in 1995, and he is a recipient of the 2002 Founders Award of the Biophysical Society. Dr. Honig is a Howard Hughes Medical Institute (HHMI) Investigator. He serves on the editorial boards of several journals and has published over 190 scientific papers throughout his distinguished career.
William L. Jorgensen is the C. P. Whitehead Professor of Chemistry at Yale University. Jorgensen is the developer of the Optimized Potentials for Liquid State (OPLS) potential functions for organic molecules (including proteins). He pioneered the methodology of developing potential functions by fitting parameters to reproduce the thermodynamic properties of pure liquids, which is now widely used by other workers. He authored the QikProp program for ADME property prediction. Other interests include calculation of the rates of chemical reactions of organic molecules in liquids, determination of protein-ligand binding energies via free energy perturbation theory, and methods for Monte Carlo simulations.
Prof. Pande is currently the Director of the Program in Biophysics, Director of the Folding@home Distributed Computing project, and a Professor of Chemistry and (by courtesy) of Structural Biology and of Computer Science at Stanford University. His current research centers on the development and application of novel cloud computing simulation techniques to address problems in chemical biology. In particular, he has pioneered novel distributed computing methodology to break fundamental barriers in the simulation of kinetics and thermodynamics of proteins and nucleic acids. As director of the Folding@home project (http://folding.stanford.edu), Prof. Pande has, for the first time, directly simulated protein folding dynamics with quantitative comparisons with experiment, often considered a “holy grail” of computational biology. His current research also includes novel computational methods for drug design, especially in the areas of protein misfolding and related diseases such as Alzheimer’s Disease.
Prof. Pande received a BA in Physics from Princeton University in 1992. There, he was first introduced to biophysical questions, especially in his undergraduate thesis research with Prof. Philip Anderson, a Nobel Laureate in physics. Three years later, in 1995, he received his PhD in physics from MIT, studying as a NSF Fellow under Profs. Toyoichi Tanaka and Alexander Grosberg. At MIT, Prof. Pande’s research centered on statistical mechanical models of protein folding and design, suggesting novel ways to design protein sequences to have the desired stability and folding properties. As a Miller Fellow working with Prof. Daniel Rokhsar at UC Berkeley, Prof. Pande extended this methodology to examine atomistic protein models, laying the foundations for his later work at Stanford University.
Prof. Pande has won numerous awards, including the Michael and Kate Bárány Award for Young Investigators from Biophysical Society (2012), Thomas Kuhn Paradigm Shift Award, American Chemical Society (2010), Fellow of the American Physical Society (2008), Irving Sigal Young Investigator Award from the Protein Society (2006), the MIT Indus Global Technovator’s Award (2004), a Henry and Camile Dreyfus Teacher-Scholar award (2003), being named to MIT’s TR100 (2002), and named a Frederick E. Terman Fellow (2002).
Adrian E. Roitberg is a Professor in the Chemistry Department at the University of Florida. He has been funded by DOE, NIH, and NSF over the years. His research resides on development and uses of enhanced sampling techniques for molecular modeling. He is one of the core-developers of the suite of programs AMBER. His group works on biomolecular systems, but also on excited electronic states in polymers with importance in green energy harvesting. Recently his emphasis has been on adding variables like pH to the molecular modeling toolbox, and also on the development and use of machine learning techniques to mimic quantum mechanical energies and forces, but at very low computational cost.
Brian Shoichet is a Professor of Pharmaceutical Chemistry at UCSF, where his lab combines computational modeling with detailed experimental testing. Computationally, the lab has contributed new molecular docking and chemoinformatics methods. Experimentally, the lab has investigated colloidal aggregation and its impact on discovery, and has developed model systems for detailed testing of new docking methods. These methods have been applied to new chemotype discovery, with a particular focus on G protein coupled receptors.