By the Numbers:
PostdocTORAL FELLOWS
30
UNDERGRADUATE & GRADUATE STUDENTS
22
VISITING HIGH SCHOOL STUDENTS
6
Postdoctoral Fellows
Max Epstein, PhD
Period in the Lab: 2024-2025
Synopsis of Research: AI-guided virtual screening at aVb3 integrin
Current Position and Affiliation: Scientist, Syngenta Ltd, UK
Rikhia Ghosh, PhD
Period in the Lab: 2022-2024
Synopsis of Research: Modeling of ligand-bound mu-opioid receptor – G protein complexes
Current Position and Affiliation: Principal Scientist/Team Leader, Material and Analytical Sciences, Boehringer Ingelheim, CT USA
Bianca Fiorillo, PhD
Period in the Lab: 2022-2023
Synopsis of Research: Ligand-induced GPCR allostery; Dynamics of alphaIIbbeta3 integrins
Current Position and Affiliation: Assistant Professor at the University of Naples Federico II, Naples, Italy
Leslie Salas-Estrada, PhD
Period in the Lab: 2020-2023
Synopsis of Research: Generative modeling of kappa opioid antagonists; Molecular mechanisms of metabotropic glutamate receptors
Current Position and Affiliation: Postdoc
Soumyo Sen, PhD
Period in the Lab: 2021-2022
Synopsis of Research: Simulations of novel avb3 inhibitors
Current Position and Affiliation: Senior Research Investigator, Biocon Bristol Myers Squibb Research & Development Center (BBRC)-Medicinal Chemistry-CADD, Bangalore, India
Aleksandar Spasic, PhD
Period in the Lab: 2018-2021
Synopsis of Research: Ligand binding and dynamics of beta3 integrins
Current Position and Affiliation: Computational Chemist at WuXi AppTec
Steven Ramsey, PhD
Period in the Lab: 2018-2021
Synopsis of Research: Structure-based drug discovery
Current Position and Affiliation: Director of Reserch, Research Foundation of The City University of New York
João Marcelo Lamim Ribeiro, PhD
Period in the Lab: 2018-2020
Synopsis of Research: Predictions of drug dissociation kinetics from G protein-coupled receptors using machine learning
Current Position and Affiliation: Assistant Professor at St. Joseph’s College, Brooklyn, USA
Yuchen Zhou, PhD
Period in the Lab: 2018-2020
Synopsis of Research: Binding to and Allosteric Modulation of the mu-opioid receptor by kratom’s alkaloyds
Current Position and Affiliation: Scientist, Oddity Labs
Abhijeet Kapoor, PhD
Period in the Lab: 2015-2020
Synopsis of Research: Dynamic and Kinetic Elements of GPCR Functional Selectivity
Current Position and Affiliation: Bioinformatics Scientist at National Center for Advancing Translational Sciences (NCATS), USA
Xiaohu Hu, PhD
Period in the Lab: 2017-2019
Synopsis of Research: Thermodynamics and kinetics of monovalent and divalent cation binding to GPCRs
Current Position and Affiliation: Director of Computational Chemistry, Pinnacle Medicine, USA
Derya Meral, PhD
Period in the Lab: 2015-2018
Synopsis of Research: Thermodynamics and kinetics of activation and dimerization processes of GPCRs
Current Position and Affiliation: Senior Data Engineer at Perpay Inc, USA
Yi Shag, PhD
Period in the Lab: 2013-2017
Synopsis of Research: Computer-aided structural studies of beta3 integrin proteins
Current Position and Affiliation: Software Engineer at Schrödinger
Yibo Wanf, PhD
Period in the Lab: 2016-2017
Synopsis of Research: Free energy profiles and kinetics of sodium binding to mu-opioid receptor
Current Position and Affiliation: Associate Professor, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin, China
Sebastian Schneider, PhD
Period in the Lab: 2013-2016
Synopsis of Research: GPCR ligand binding and kinetics.
Current Position and Affiliation: Director, Merck, Boston, MA, USA
Kristen Marino, PhD
Period in the Lab: 2015-2017
Synopsis of Research: Self-association of GPCRs
Current Position and Affiliation: Senior Principal Scientist, Computational Chemistry at Cellarity, USA
Diego Prada-Gracia, PhD
Period in the Lab: 2015-2016
Synopsis of Research: Markov state models analysis of GPCR oligomerization.
Current Position and Affiliation: Head of Research Unit, UIBCDF Research Unit, Mexico City Children’s Hospital Federico Gómez; México City, México
Paola Bisignano, PhD
Period in the Lab: 2014-2015
Synopsis of Research: Virtual screening and ligand-based drug discovery
Current Position and Affiliation: Research Associate Professor, Vanderbilt University, Nashville, TN, USA
Jennifer Johnston, PhD
Period in the Lab: 2009-2014
Synopsis of Research: Investigating enhanced sampling algorithms for GPCR oligomerization.
Current Position and Affiliation: Director, Modeling and Informatics at Merck, New Jersey, USA
Ana Negri, PhD
Period in the Lab: 2009-2013
Synopsis of Research: Computational studies of integrin alphaIIbbeta3.
Current Position and Affiliation: Director, Computational Chemistry at Schrödinger Therapeutics Group, USA
Mustafa Burak Boz, PhD
Period in the Lab: 2012-2013
Synopsis of Research: Self-association of opioid receptors.
Current Position and Affiliation: Senior Intellectual Property Specialist at Hayat Kimya, Turkey
Anna Ivanova, PhD
Period in the Lab: Summer 2012
Synopsis of Research: GPCR-OKB curation
Current Position and Affiliation: Assistant Professor, Hostos Community College, New York, USA
Ernesto Borrero, PhD
Period in the Lab: 2011-2012
Synopsis of Research: Self-association of GPCRs in flat and vesicle membranes
Current Position and Affiliation: Board certified neurologist affiliated with Hospital Metropolitano Dr. Susoni, San Juan, Puerto Rico, USA
Guido Scarabelli, PhD
Period in the Lab: 2011-2012
Synopsis of Research: Conformational sampling of peptides using adaptive biasing methods
Current Position and Affiliation: Principal Scientist at Schrodinger, Boston, USA
Hao Wang, PhD
Period in the Lab: 2009-2011
Synopsis of Research: Free-energy calculations of the amyloid precursor protein transmembrane domain.
Current Position and Affiliation: Chief Operating Officer, BetaCure Medicine, Shangai, China
Zheng Li, PhD
Period in the Lab: 2010-2011
Synopsis of Research: Study of the interaction between 2AR and mGluR2.
Current Position and Affiliation: Postdoctoral Associate, Weill Medical College of Cornell University
Neville Forlemu, PhD
Period in the Lab: 2009-2010
Synopsis of Research: Structural Study of the Serotonin-Metabotropic Receptor Complex.
Current Position and Affiliation: Associate Professor Of Chemistry at Georgia Gwinnett College, Georgia, USA
Andrea Bortolato, PhD
Period in the Lab: 2007-2009
Synopsis of Research: Prediction of Opioid Receptor Dimer Conformation
Current Position and Affiliation: VP, Drug Discovery at SandboxAQ, New York, USA
Debashree Bandyopadhyay, PhD
Period in the Lab: 2007-2008
Synopsis of Research: Prediction of loop structures of GPCRs.
Current Position and Affiliation: Associate Professor, Birla Institute of Technology and Science, Pilani, India
Marta Murcia, PhD
Period in the Lab: 2005-2008
Synopsis of Research: Computational studies of integrin alphaIIbbeta3.
Current Position and Affiliation: Senior Director, Patient Experience & Community Engagement, Blueprint Medicines, Camridge, MA, USA
Undergraduate & Graduate Students
Nicolas Riina; Rotation MD Student
Period in the Lab: Summer-Fall 2023
Synopsis of Research: Protein language models and graph convolutional neural networks for GPCR bioactivity predictions
Current Position and Affiliation: MD Student at Mount Sinai
Eduard Neu; Visiting PhD Student
Period in the Lab: 2022-2024
Synopsis of Research: Binding of photoswitchable ligands to GPCRs by metadynamics; Binding and dynamics of saxitoxin-saxiphilin complexes
Current Position and Affiliation: Postdoc, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany
Olivia Cullins, Rotation MD/PhD Student
Period in the Lab: Spring 2023
Synopsis of Research: Transfer Learning applied to GPCRs
Current Position and Affiliation: MD/PhD Student at Mount Sinai
Carlos Andre Viegas Barreto; Visiting PhD Student
Period in the Lab: Spring 2023
Synopsis of Research: Enhanced molecular dynamics simulations of the ghrelin receptor
Paul Morgan, MD; Rotation PhD Student
Period in the Lab: Spring 2023
Synopsis of Research: Structure-Based Discovery of a Novel Class of Small-Molecule Pure Antagonist of Integrin aVb3
Current Position and Affiliation: Adjunct Chemistry Lecturer, University of Belize
Sarah Maskri; Visiting PhD Student
Period in the Lab: Fall 2021
Synopsis of Research: Targeting ACE2-RBD interface formed by SARS-Cov-2
Current Position and Affiliation: Scientist II, Insmed Incorporated, UK
Levon Rodriguez; Rotation PhD Student
Period in the Lab: Fall 2021
Synopsis of Research: Design of selective mitragynine derivatives
Current Position and Affiliation: PhD student at Mount Sinai
Stephanie Christie; PhD Student
Period in the Lab: 2016-2020
Synopsis of Research: Inhibiting the SOX11 Transcription Factor in Mantle Cell Lymphoma
Current Position and Affiliation: MD Student
Mariona Torrens Fonatanals; Visiting PhD Student
Period in the Lab: Spring 2019
Synopsis of Research: Enhanced simulations of binding of antipsychotic drugs to aminergic G protein-coupled receptors.
Current Position and Affiliation: Scientific Software Developer, Accellera, Spain
Nicole Zatorski; Rotation MD/PhD Student
Period in the Lab: Spring 2023
Synopsis of Research: Binding poses of allosteric modulators of mu-opioid receptos assessed by metadynamics
Current Position and Affiliation: MD/PhD student at Mount Sinai
Edward Zhang; Visiting Undergraduate Student
Period in the Lab: Summer 2017
Synopsis of Research: Virtual screening of beta3 integrins
Rachel Saylor-Crowley; Visiting PhD Student
Period in the Lab: Winter 2015
Synopsis of Research: Docking of kurkinorin and its derivatives.
Brennica Marlow; PREP Student
Period in the Lab: 2014-2015
Synopsis of Research: Rational design of bitopic ligands for muscarinic receptors
Current Position and Affiliation:Scientist, Next Generation Medicine Design, Bristol Myers Squibb, Redwood City, CA, USA
Jennifer Stockert; Rotation PhD Student
Period in the Lab: Summer 2014
Synopsis of Research: Molecular modeling of GPR171
Irene Rodriguez Sanchez; Visiting MS Student
Period in the Lab: Summer 2014
Synopsis of Research: Exploring the potential of muscarinic receptor 3 as a direct pharmacological target in lung cancer.
Current Position and Affiliation: VP, Medical Director IPG Health, New York, USA
Ramon Guiza; Visiting PhD Student
Period in the Lab: Fall 2013
Synopsis of Research: Assessing strength of GPCR association
Current Position and Affiliation:
Scientist, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), Barcelona, Spain
Charudatta Navare; Rotation PhD Student
Period in the Lab: Fall 2013
Synopsis of Research: Selectivity of ligand binding to opioid receptors.
Juan Carlos Mobarec; PhD Student
Period in the Lab: 2007-2011
Synopsis of Research: The impact of new structural information on the computational modeling of G protein-coupled receptors.
Current Position and Affiliation:Head Computational Structural Biology, AstraZeneca, Cambridge, UK
Marta Camacho-Artacho; Visiting
Undergraduate Student
Period in the Lab: Spring 2023
Synopsis of Research: GPCR-OKB curation and docking at ligand-specific conformational states
Current Position and Affiliation:Scientific Assessor, The Spanish Agancy of Medicines ans Medical Devices (AEMPS), Spain
Yan Kou; Rotation PhD Student
Period in the Lab: Fall 2010
Synopsis of Research: Building a GPCR ligand-specific database
Current Position and Affiliation:
Sr. Director, Onyx Product Management at GSK, New York, USA
Aditi Dandapani; Visiting Undergraduate Student
Period in the Lab: Summer 2008
Synopsis of Research: Molecular Modeling of GPCRs
Current Position and Affiliation: Post-Doc at École Polytechnique, France
Visiting High School Students
Pooja Rajadurai; Visiting High School Student (Yorktown High School)
Period in the Lab: Summer 2017
Synopsis of Research: Identifying Ligands That Exert Analgesia with Less Adverse Effects than Morphine Using Computer Simulation
Current Position and Affiliation: Investment Banking Associate at MUFG, New York, USA
Janani Rajadurai; Visiting High School Student (Yorktown High School)
Period in the Lab: Summer 2017
Synopsis of Research: Identifying Ligands That Exert Analgesia with Less Adverse Effects than Morphine Using Computer Simulation
Current Position and Affiliation: Software Engineer II at Datadog, New York, NY, USA
Edward Zhang; Visiting High School Student (Jericho High School)
Period in the Lab: Summer 2015
Synopsis of Research: Hidden Markov Model analysis of trajectories from single-molecule tracking and essential dynamics of opioid receptors.
Gaiana Joseph; Visiting High School Student (Ferrer High School)
Period in the Lab: 2012-2013
Synopsis of Research: Virtual screening of opioid receptors.
Emily Ramirez; Visiting High School Student
Period in the Lab: Summer 2012
Synopsis of Research: An introduction to rational drug design.
