Ellen Mammen, MBA

Sloan Kettering Institute Senior Administrator to Dr. Quaid Morris and Dr. John D. Chodera
Computational & Systems Biology Program

email: mammene@mskcc.org

Mark Polk

RESEARCH TECHNICIAN

email: mark.polk@choderalab.org  / ORCID 0000-0002-0642-7107
[ LinkedIn ]

MARIA A. CASTELLANOS

POSTDOCTORAL FELLOW

Structure-based machine learning for small molecule drug discovery
email: maria.castellanos@choderalab.org
[ linkedin ]

IVÁN PULIDO

SOFTWARE SCIENTIST

Scalable alchemical free energy calculations
email: ivan.pulido@choderalab.org

Mike Henry

SOFTWARE SCIENTIST CONSULTANT

OpenMM-based infrastructure for scalable adaptive alchemical free energy calculations
email: mike.henry@choderalab.org
[ Google Scholar | website ]

Alexander Payne

TRI-I PHD PROGRAM IN CHEMICAL BIOLOGY / JOINT WITH RICHARD HITE LAB
ENTRY YEAR: 2019

Cryo-electron microscopy and biomolecular modeling and simulation for drug discovery
email: alex.payne@choderalab.org / ORCID: 0000-0003-0947-0191
[ twitter | linkedin ]

Viktor Belay

PHD PROGRAM IN PHYSIOLOGY, BIOPHYSICS, AND SYSTEMS BIOLOGY // JOINT WITH RICHARD HITE LAB
ENTRY YEAR: 2019

Cryo-electron microscopy and biomolecular modeling and simulation for drug discovery
email: viktor.belay@choderalab.org
[ twitter | linkedin ]

Jessica White

TRI-I PHD PROGRAM IN COMPUTATIONAL BIOLOGY AND MEDICINE
ENTRY YEAR: 2022

email: jessica.white@choderalab.org
[ linkedin ]

Benjamin Kaminow

TRI-I PHD PROGRAM IN COMPUTATIONAL BIOLOGY AND MEDICINE
ENTRY YEAR: 2022

email: benjamin.kaminow@choderalab.org
[ linkedin ]

Kendall Lemons

TRI-I PHD PROGRAM IN COMPUTATIONAL BIOLOGY AND MEDICINE
ENTRY YEAR: 2023

email: kendall.lemons@choderalab.org
[ linkedin ]

Michael Retchin

TRI-I PHD PROGRAM IN COMPUTATIONAL BIOLOGY AND MEDICINE
ENTRY YEAR: 2020

email: michael.retchin@choderalab.org
[ website | linkedin | twitter ]

Erica Goldberger

FORMER RESEARCH ASSISTANT / LAB MANAGER

email: erica.goldberger@choderalab.org / tel: 646.888.2577 / ORCID 0000-0002-0642-7107
[ LinkedIn ]

Melissa Boby

Weill Cornell PHARMACOLOGY GRADUATE STUDENT // JOINT STUDENT WITH THE DEREK TAN LAB
Entry year: 2016

Alchemical approaches to multi-objective small molecule optimization and automated medicinal chemistry
email: melissa.boby@choderalab.org / tel: 646.888.3729 / ORCID 0000-0003-1920-206X
[ linkedin ]

Yuanqing Wang

Weill Cornell PHYSIOLOGY, BIOPHYSICS, AND Systems BIOLOGY GRADUATE STUDENT
Entry year: 2018

Machine learning for drug discovery
email: yuanqing.wang@choderalab.org / tel: 646.888.3729 / ORCID 0000-0003-4403-2015
[ linkedin ]

Ivy Zhang

Tri-I COMPUTATIONAL BIOLOGY AND MEDICINE GRADUATE STUDENT
Entry year: 2018

Alchemical free energy calculations for predicting the impact of point mutations on small molecule and protein binding
email: ivy.zhang@choderalab.org / tel: 646.888.3594 / ORCID 0000-0003-0628-6276

Talia Kimber

BIH EINSTEIN GRADUATE STUDENT // CHARITÉ BERLIN

Structure-informed machine learning for drug discovery
email: talia.kimber@choderalab.org / ORCID 0000-0002-8881-920X
[ Google Scholar | Andrea Volkamer host lab ]

JOHN HERR

POSTDOCTORAL FELLOW

Blending machine learning and alchemical free energy calculations
email: john.herr@choderalab.org

COREY TAYLOR

BIH EINSTEIN POSTDOCTORAL FELLOW // CHARITÉ BERLIN GROUP

Selective kinase inhibitor design with targeted pharmacology using machine learning and physical modeling
email: corey.taylor@choderalab.org

David Schaller

BAYER CHARITÉ DISTINGUISHED POSTDOCTORAL FELLOW // CHARITÉ BERLIN GROUP

Automated kinase:inhibitor structure modeling, free energy calculations, and machine learning for prediction of resistance and susceptibility mutations
email: david.schaller@choderalab.org
[ Google Scholar | LinkedIn ]

Robert Arbon

FORMER SOFTWARE SCIENTIST CONSULTANT
CURRENT POSITION: POSTDOCTORAL FELLOW, REDESIGN SCIENCE

Adaptive Markov state model sampling / Folding@home / COVID Moonshot / Automated free energy calculations for drug discovery
email: robert.arbon@choderalab.org
[ Google Scholar | LinkedIn ]

William Glass

FORMER POSTDOCTORAL FELLOW
CURRENT POSITION: MOLECULAR DYNAMICS RESEARCH SCIENTIST, EXSCIENTIA

Scalable alchemical free energy calculations for predicting drug resistance and susceptibility
COVID Moonshot COVID-19 therapeutic development

Jaime Rodríguez-Guerra Pedregal

FORMER BIH EINSTEIN POSTDOCTORAL FELLOW // CHARITÉ BERLIN GROUP
CURRENT POSITION: SOFTWARE DEVELOPER, QUANSIGHT

Scalable alchemical free energy calculations and machine learning for drug discovery
ORCID 0000-0001-8974-1566
[ google scholar | Andrea Volkamer host lab ]

Rafal Wiewiora, Ph.D.

FORMER REDESIGN SCIENCE DISTINGUISHED POSTDOCTORAL FELLOW
CURRENT POSITION: SENIOR INVESTIGATOR, ROIVANT

Markov state modeling for drug discovery, in collaboration with Redesign Science
Massively parallel molecular dynamics simulations on Folding@home
ORCID: 0000-0002-8961-7183
[google scholar | linkedin]

Jiaye Guo

FORMER Postdoctoral research fellow
CURRENT POSITION: SENIOR SCIENTIST, SCHRÖDINGER

Selective kinase inhibitor recognition and the emergence of drug resistance
email: jiaye.guo@choderalab.org / ORCID 0000-0001-7439-1479
[ Google Scholar ]

Liza Casella

FORMER RESEARCH TECHNICIAN
CURRENT POSITION: RESEARCH ASSOCIATE, KINGDOM SUPERCULTURES
[ LinkedIn ]

Josh Fass

FORMER Tri-I COMPUTATIONAL BIOLOGY AND MEDICINE GRADUATE STUDENT
CURRENT POSITION: RESEARCH SOFTWARE ENGINEER, RELAY THERAPEUTICS

Langevin integrators and sampling; Markov state model theory; machine learning
ORCID 0000-0003-3719-266X
[ linkedin ]

Andrea Rizzi

FORMER Tri-I COMPUTATIONAL BIOLOGY AND MEDICINE GRADUATE STUDENT
CURRENT POSITION: POSTDOCTORAL RESEARCHER, MICHELE PARRINELLO GROUP

Advanced methodologies and software design for scalable alchemical free energy calculations
ORCID: 0000-0001-7693-2013

Mehtap Işık

FORMER Tri-I CHEMICAL BIOLOGY GRADUATE STUDENT // Doris J. Hutchison Fellow (2017-2018)
CURRENT POSITION: COMPUTATIONAL CHEMIST, Moderna

Model systems for quantitative prediction of protein:ligand interactions with alchemical free energy methods
ORCID: 0000-0002-6789-952X
[ google scholar | linkedin | twitter ]

Ariën Sebastiaan (Bas) Rustenburg

FORMER Weill CornelL Physiology, Biophysics, and Systems Biology graduate student
CURRENT POSITION: DEVOPS ENGINEER, SOFTWARE FOR CHEMISTRY & MATERIALS

Protonation state effects in biomolecular interactions; constant-pH methodologies; advanced techniques for isothermal titration calorimetry
ORCID: 0000-0002-3422-0613
[  google scholar| linkedin ]

Binisha Karki

FORMER RESEARCH TECHNICIAN
CURRENT POSITION: Research Associate, BioNTech

ORCID 0000-0003-1028-9920
[ LinkedIn ]

Karmen Čondić-Jurkić, Ph.D.

FORMER OPEN FORCE FIELD CONSORTIUM POSTDOCTORAL RESEARCH FELLOW
CURRENT POSITION: SCIENTIFIC COORDINATOR, OPEN FORCE FIELD INITIATIVE

Open Force Field Scientific Coordination / Open Science Initiatives
email: karmen.condic-jurkic@openforcefield.org / ORCID 0000-0003-2714-8200
[ google scholar | twitter ]

Marcus Wieder, Ph.D.

FORMER FWF ERWIN SCHRÖDINGER POSTDOCTORAL RESEARCH FELLOW
CURRENT POSITION: FACULTY, UNIVERSITY OF VIENNA

Tautomer effects on ligand binding
ORCID 0000-0003-2631-8415

Ana Silveira, Ph.D.

FORMER POSTDOCTORAL RESEARCH FELLOW
CURRENT POSITION: SCIENTIST, SILICON THERAPEUTICS

Theory and algorithms for free energy calculations and integrative Markov state models
ORCID 0000-0002-9419-3397
[ Google Scholar ]

Simon Boothroyd

FORMER XTALPI / OPEN FORCE FIELD CONSORTIUM Postdoctoral research fellow
CURRENT POSITION: SCIENTIST, OPEN FORCE FIELD INITIATIVE

Molecular mechanics force field parameterization using physical property datasets
ORCID 0000-0002-3456-1872
[ Google Scholar | ResearchGate ]

Hannah Bruce Macdonald

FORMER Postdoctoral research fellow
CURRENT POSITION: SCIENTIST, COMPUTATIONAL CHEMISTRY, MSD LONDON

Theory and algorithms for scalable, adaptive free energy calculations
ORCID 0000-0002-5562-6866
[ Google Scholar ]

Chaya Stern, Ph. D.

FORMER Tri-I Chemical Biology graduate student
Entry year: 2013 // NSF GRADUATE RESEARCH FELLOW
CURRENT POSITION: COmputational Chemistry Scientist, DeepCURE

Bayesian forcefield parameterization and error propagation; large-scale and single molecule fluorescence data analysis.  
ORCID 0000-0001-6200-3993
[google scholar citations | LinkedIn | twitter]

Erin Grundy

FORMER LAB MANAGER / RESEARCH TECHNICIAN
CURRENT POSITION: Immunology PhD STUDENT, GEORGE Washington University

ORCID 0000-0001-7094-1461
[ LinkedIn ]

Steven K. Albanese

FORMER GRADUATE STUDENT, Louis V. Gerstner, Jr. Graduate School of Biomedical Sciences
Entry year: 2014
CURRENT POSITION: Drug Discovery Applications Group, Schrödinger

Free energy calculations and automated biophysical measurements to predict selectivity of small molecule kinase inhibitors and the functional impact of clinical kinase mutations; Massively parallel molecular dynamics simulations on Folding@home; kinase conformational dynamics; computer aided drug design; expression and purification of human kinases
email: steven.albanese@choderalab.org / tel: 646.888.3527 / ORCID: 0000-0003-0973-5030
[google scholar citations | CV |website | twitter]

Patrick Grinaway

FORMER Weill Cornell PHYSIOLOGY, BIOPHYSICS, AND Systems BIOLOGY GRADUATE STUDENT
Entry year: 2012
CURRENT POSITION: SCIENTIST, ONAI

Advanced statistical sampling methods for free energy calculations; distributed computing
email: patrick.grinaway@choderalab.org / tel: 646.888.3729 / ORCID 0000-0002-9762-4201

Levi Naden, Ph.D.

FORMER POSTDOCTORAL RESEARCH FELLOW // MERCK kgga postdoctoral research fellow

CURRENT POSITION: Software Scientist, Molecular Sciences Software Institute

Alchemical binding free energies; automated free energy workflow; large-scale chemical space exploration; efficient reweighting techniques; GPU computing
email: levi.naden@choderalab.org / tel: 646.888.3594 / ORCID 0000-0002-3692-5027

Jessica Tom, Azim Dharani, Hersh Gupta, and Brennan Lee

2018 Summer UNDERGRADUATE Students

Lucelenie Rodríguez-Laureano

FORMER LABORATORY TECHNICIAN / LAB MANAGER

Current position: Medical Student, NYU School of Medicine

[ ORCID | LinkedIn ]

Gregory A. Ross, DPhil

FORMER POSTDOCTORAL RESEARCH FELLOW

Current position: Free Energy Senior Scientist, Schrödinger

[ website| google scholar citations | ORCID ]

Sonya Hanson, DPhil

FORMER POSTDOCTORAL RESEARCH FELLOW

Current position: Joachim Frank lab, Columbia University

[ CV | website | science blog | twitter | google scholar citations | ORCID ]

Julie M. Behr

Tri-I Computational Biology and Medicine graduate student

Jan-Hendrik Prinz, PhD

FORMER Postdoctoral research fellow

Current position: Digital Solution Architect, Keylight GmbH

[ google scholar citations | LinkedIn ]

Sarah E. Boyce, PhD

FORMER Postdoctoral research fellow

Current position: Senior Scientist, Drug Discovery Applications Group, Schrödinger.

[ LinkedIn ]

Antonia S. J. S. Mey, PhD

Former summer visiting graduate student

Current position: Postdoctoral Research Associate, Julien Michel Group, University of Edinburgh

[ website | google scholar | LinkedIn ]