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Alumni

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POSTDOCTORAL FELLOWS
       
  Dr. Rikhia Ghosh

Period in the Lab: 2022-2024

Synopsis of Research: Modeling of ligand-bound mu-opioid receptor – G protein complexes

Current Position and Affiliation:

Dr. Bianca Fiorillo

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

Dr. Leslie Salas-Estrada

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

Dr. Soumyo Sen

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

Dr. Aleksandar Spasic

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

Dr. Steven Ramsey

Period in the Lab: 2018-2021

Synopsis of Research: Structure-based drug discovery

Current Position and Affiliation: Computational Chemist at VantAI

Dr. João Marcelo Lamim Ribeiro

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

Dr. Yuchen Zhou

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: Staff Scientist @ Paraza Pharma Inc, Montreal, Quebec

Dr. Abhijeet Kapoor

Period in the Lab: 2015-2020

Synopsis of Research: Dynamic and Kinetic Elements of GPCR Functional Selectivity

Current Position and Affiliation: Bioinformatics Scientist @ National Center for Advancing Translational Sciences (NCATS)

 

Dr. Xiaohu Hu

Period in the Lab: 2017-2019

Synopsis of Research: Thermodynamics and kinetics of monovalent and divalent cation binding to GPCRs

Current Position and Affiliation: Scientist, Schrödinger, New York

Dr. Derya Meral

Period in the Lab: 2015-2018

Synopsis of Research: Thermodynamics and kinetics of activation and dimerization processes of GPCRs

Current Position and Affiliation: Data Scientist at Cadent, Philadelphia, USA

Dr. Yi Shang

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

Dr. Yibo Wang

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: Assistant Professor, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin, China

Dr. Sebastian Schneider

Postdoctoral Fellow

Period in the Lab: 2013-2016

Synopsis of Research:  GPCR ligand binding and kinetics.

Current Position and Affiliation: Associate Principal Scientist, Merck, Boston, MA, USAA

Dr. Kristen Marino

Period in the Lab: 2015-2017

Synopsis of Research:  Self-association of GPCRs

Current Position and Affiliation: Senior Scientist at LifeMine Therapeutics, Cambridge, MA, USA

Dr. Diego Prada-Gracia

Period in the Lab: 2015-2016

Synopsis of Research: Markov state models analysis of GPCR oligomerization.

Current Position and Affiliation: Investigador en Ciencias Médicas; Unidad de Biología Computacional y Diseño de Fármacos; Hospital Infantil de México Federico Gómez; México City, México.

Dr. Paola Bisignano

Period in the Lab: 2014-2015

Synopsis of Research: Virtual screening and ligand-based drug discovery

Current Position and Affiliation: Research Scientist, Lawrence Livermore National Laboratory, Livermore, CA, USA

Dr. Jennifer M. Johnston

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

Dr. Ana Negri

Period in the Lab: 2009-2013

Synopsis of Research: Computational studies of integrin alphaIIbbeta3.

Current Position and Affiliation: Principal Scientist, Drug Discovery Group, Schrödinger, New York, USA

Dr. Mustafa Burak Boz

Period in the Lab: 2012-2013

Synopsis of Research: Self-association of opioid receptors.

Current Position and Affiliations: Senior Intellectual Property Specialist at Hayat Kimya, Turkey

 

Dr. Anna Ivanova

Period in the Lab: Summer 2012

Synopsis of Research: GPCR-OKB curation

Dr. Ernesto Borrero

Period in the Lab: 2011-2012

Synopsis of Research: Self-association of GPCRs in flat and vesicle membranes

Current Position and Affiliation:  MD Student, University of Puerto Rico, School of Medicine.

Dr. Guido Scarabelli

Period in the Lab: 2011- 2012

Synopsis of Research: Conformational sampling of peptides using adaptive biasing methods

Current Position and Affiliation: Senior Scientist, Schrödinger, Boston, MA

Dr. Hao Wang

Period in the Lab: 2009- 2011

Synopsis of Research: Free-energy calculations of the amyloid precursor protein transmembrane domain.

Current Position and Affiliation: Senior Scientist at Boyalife Wuxi, China

 

Dr. Zheng Li

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

Dr. Neville Yimnai Forlemu

Period in the Lab: 2009- 2010

Synopsis of Research: Structural Study of the Serotonin-Metabotropic Receptor Complex.

Current Position and Affiliation: Associate Professor at Georgia Gwinnett College Lawrenceville, GA

Dr. Andrea Bortolato

Period in the Lab: 2007- 2009

Synopsis of Research: Prediction of Opioid Receptor Dimer Conformation.

Current Position and Affiliation: Principal Scientist, Bristol Myers Squibb, New Jersey, USA

Dr. Marta Murcia

Period in the Lab: 2005-2008

Synopsis of Research: Computational studies of integrin alphaIIbbeta3.

Current Position and Affiliation: Director, Strategic Alliances at Blueprint Medicines, New York, NY

Dr. Debashree Bandyopadhyay

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

     
UNDEGRADUATE AND GRADUATE STUDENTS
     
    Nicolas Riina

MD Student

Period in the lab: Summer-Fall 2023

Synopsis of Research: Protein language models and graph convolutional neural networks for GPCR bioactivity predictions

Eduard Neu

Visiting PhD Student

Period in the lab: Fall 2023

Synopsis of Research: Binding of photoswitchable ligands to GPCRs by metadynamics; Binding and dynamics of saxitoxin-saxiphilin complexes

Olivia Cullins

Rotation MSTP Student

Period in the lab: Spring 2023

Synopsis of Research: Transfer Learning applied to GPCRs

Carlos André Viegas Barreto

Visiting PhD Student

Period in the lab: Spring 2023

Synopsis of Research: Enhanced molecular dynamics simulations of the ghrelin receptor

Paul Morgan

Rotation PhD Student

Period in the lab: Summer 2022

Synopsis of Research: Structure-Based Discovery of a Novel Class of Small-Molecule Pure Antagonist of Integrin aVb3

Sarah Maskri

Visiting PhD Student

Period in the lab: Fall 2021

Synopsis of Research: Targeting ACE2-RBD interface formed by SARS-Cov-2

Levon Rodriguez

Rotation PhD Student

Period in the lab: Fall 2021

Synopsis of Research: Design of selective mitragynine derivatives

Stephanie Christie

Graduate Student

Period in the Lab: 2016- 2020

Dissertation Title: Inhibiting the SOX11 Transcription Factor in Mantle Cell Lymphoma

Mariona Torrens Fontanals

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.

Nicole Zatorski

Rotation MD/PhD student

Period in the Lab: Summer 2018

Synopsis of Research: Binding poses of allosteric modulators of mu-opioid receptos assessed by metadynamics

Edward Zhang

Visiting Undergraduate Student

Period in the lab: Summer 2017

Synopsis of Research: Virtual screening of beta3 integrins

Rachel Saylor-Crowley

Visiting graduate student

Period in the Lab: Winter 2015

Synopsis of Research: Docking of kurkinorin and its derivatives.

Current Position and Affiliation: Graduate Research Assistant at The University of Kansas

Brennica Marlow

Post-baccalaureate Research Education Program (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 graduate student

Period in the Lab: Summer 2014

Synopsis of Research: Molecular modeling of GPR171

Current Position and Affiliation: PhD student, ISMMS

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: Project Research Coordinator at Memorial Sloan Kettering’s Pediatrics Department

Ramon Guixa

Visiting graduate student

Period in the Lab: Fall 2013

Synopsis of Research: Assessing strength of GPCR association

Current Position and Affiliation: PhD student, Institut Hospital del Mar d’Investigacions Mediques, Barcelona, Spain

Charudatta Navare

Rotation graduate student

Period in the Lab: Fall 2013

Synopsis of Research: Selectivity of ligand binding to opioid receptors.

Current Position and Affiliation: PhD student, Mount Sinai

Robert Colef

Visiting Undergraduate Student (NYU)

Period in the lab: Summer 2013

Synopsis of Research: Multivariate discriminant analysis of mu-opioid ligands

Dr. Juan Carlos Mobarec-Lubies

Graduate Student

Period in the Lab: 2007- 2011

Dissertation Title: The impact of new structural information on the computational modeling of G protein-coupled receptors.

Current Position and Affiliation: Computational Team Leader, AstraZeneca, Cambridge, UK

Marta Camacho-Artacho

Undergraduate trainee

Period in the Lab: 2009- 2010

Synopsis of Research: GPCR-OKB curation and docking at ligand-specific conformational states

Current Position and Affiliation: PhD student, Centro Nacional de Investigaciones Oncológicas (CNIO), Spain

Yan Kou

Rotation graduate student

Period in the Lab: Sep-Dec 2010

Synopsis of Research: Building a GPCR ligand-specific database

Current Position and Affiliation: PhD student, Mount Sinai

Aditi Dandapani

Visiting undergraduate student

Period in the Lab: Summer 2008

Synopsis of Research: Molecular Modeling of GPCRs

Current Position and Affiliation:  PhD in Applied Math, Columbia University, New York, NY

     
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.

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.

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 (Saint Vincent 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.

Current Position and Affiliation:  Student, Brooklyn Technical High School, Brooklyn, NY

Vijay Ray

Visiting high school student

Period in the Lab: Summer 2008

Synopsis of Research: Computational studies of GPCR stability conferred by point mutations.

Current Position and Affiliation:  Undergrad in Engineering, Cooper Union, New York, NY