Caltech Members of the MSC

The [Boss] [Directors] [Grad Students] [Undergrads] [Postdocs] [Research staff] [Visitors]
[MSC staff] [Former Group Members]

Pictures of our current members can be found here

William A. Goddard III

Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics
Director of the Materials and Process Simulation Center

Dr. Goddards CV

Director, Molecular Process Simulation

Mario Blanco, PhD Chemistry
Focus
  • thermodynamics
  • polymer
  • molecular mixtures
  • solvation
  • scale inhibitors
Contact Info
  • e-mail: mario at wag.caltech.edu
  • Phone: (626) 395-2754

Director, Molecular Environmental Technology (MET)

Mamadou Diallo, PhD Environmental Engineering
(Also, Adjunct Assistant Professor
Departments of Civil Engineering and Chemistry
Howard University, Washington DC, 20059)
Focus
  • Computational Environmental Chemistry
  • Supramolecular Environmental Chemistry
  • Computer Assisted Structure Elucidation
  • Molecular Interfacial Phenomena
  • Environmental Nanotechnology
Contact Info
  • e-mail: diallo at wag.caltech.edu
  • Phone: (202) 806 4797
  • Fax: (202) 806 5271

Director, Biomacromolecular Simulations

Ravinder Abrol, PhD (Chemistry)
Focus
  • Ab initio structure prediction of G-protein coupled receptors
  • GPCR agonist/antagonist design for selective binding
  • Relative binding free energies from docking and dynamics simulations
  • Long time-scale dynamics of apo and ligand-bound GPCRs in explicit lipids
  • Development of flexible docking methods
Contact Info
  • e-mail: abrol at wag.caltech.edu
  • Phone: (626) 395-8143

Director, Biomacromolecular Modeling

Soo-Kyung Kim, PhD (Chemistry)
Focus
  • GPCR modeling
  • Docking study of GPCR agonists and antagonists
  • GPCR drug discovery and development
Contact Info
  • e-mail: skkim at wag.caltech.edu
  • Phone: (626) 395-8149

Director, Energy Conversion and Storage Technologies

Boris Merinov, PhD (Physics)
Focus
  • structure-property relationships
  • solid electrolytes
  • multiscale modeling of fuel cell materials and processes
  • electrode-electrolyte interfaces
Contact Info
  • e-mail: merinov at wag.caltech.edu
  • Phone: (626) 395-2754

Director, Materials at Extreme Conditions

Sergey Zybin, PhD, Physics
Focus
  • Energetic Materials
  • MD simulation of shock and detonation phenomena
  • Materials at extreme conditions
Contact Info
  • e-mail: zybin at wag.caltech.edu
  • Phone: 626-395-8143

Director, Computational Materials Design Facility Algorithms

Yi Liu, PhD, (Materials Science and Engineering)
Focus
  • Development of Theory, Methodology and Algorithm
    • First-principles methods
    • Classical force fields
    • Molecular dynamics
    • Monte Carlo
    • High performance parallel computing
  • Modeling and Simulations
    • Nanomaterials
    • Metal and alloy
    • Oxides
    • Clusters
Contact Info
  • e-mail: yi at wag.caltech.edu
  • Phone: (626) 395-8137

Director, Multiscale Modeling and Simulation

Andres Jaramillo-Botero, Ph.D. (Engineering, dynamics)
Focus
  • First principles based Multiscale Simulations
  • Constrained Molecular Dynamics (rigid-body MD)
  • Massively Parallel Computations in Molecular Simulations
  • Nanoscale Science and Engineering:
    • Kinodynamics design of systems and devices,
    • Transport (electronic and thermal) and mechanical properties
    • Molecular nanometer scale guided positional control
Contact Info
  • e-mail: ajaramil at caltech.edu
  • Phone: (626) 395-3591

Director, Biotech and Functional Material

Youyong Li, PhD Chemistry
Focus
  • GPCR modeling and drug design
  • Computational modelling of polymer / dendrimer materials
  • Computational modelling of drug delivery systems
Contact Info
  • e-mail: youyong at wag.caltech.edu
  • Phone: 626 395 2440

Director, Nanomaterials Technology

Diego Benitez, PhD Chemistry
Focus
  • Functional nanomaterials
  • Mechanostereochemistry
  • Molecular electronics
  • Homogeneous catalysis
Contact Info
  • e-mail: diego at caltech.edu
  • Phone: (626) 840-9600

Director, PEER Facility

Yongchun Tang, PhD (Chemistry)
Contact Info
  • e-mail: tang at peer.caltech.edu
  • Phone: (626) 858-5077

Director, Computational Infrastructure

Darryl Willick, M.Sc. (Computational Science)
Contact Info
  • e-mail: dlw at wag.caltech.edu
  • Phone: (626) 395-2719

MSC Graduate Students:

Himanshu Mishra, Materials Science
Focus
  • Interfaces: water-gases/-liquids/-solids
Contact Info
  • e-mail: hmishra at wag.caltech.edu
  • Phone: 765-586-1258
Frank D. Ducheneaux, Chemistry
Focus
  • GPCR
  • Solvation Methods
Contact Info
  • e-mail: frankd at wag.caltech.edu
  • Phone: 626 395-2689
Daniel Fisher, Chemistry
Focus
  • Development of Quantum Monte Carlo and Density Functional Methods
Contact Info
  • e-mail: fisher at wag.caltech.edu
  • Phone: 626-395-2689
Spencer E. Hall, Chemistry
Focus
  • development of transmembrane (TM) structure prediction methods
  • automation and GUI development for TM structure predictions methods
Contact Info
  • e-mail: sehall at wag.caltech.edu
  • Phone: 626 395-8151
Si-ping Han, Material Science
Focus
  • Nanotech: nanotubes
  • ReaxFF reaction pathways
Contact Info
  • e-mail: si-ping at wag.caltech.edu
  • Phone: 626-395-2689 or 714-261-0008
Jiyoung Heo, Chemistry
Focus
  • Structure and function prediction of GPCR & its experimental validation
Contact Info
  • e-mail: jyheo at wag.caltech.edu
  • Phone: 626 395 2843
Peter Kekenes-Huskey, Chemistry
Focus
  • Algorithms for Molecular Mechanics
  • Applications in MM
Contact Info
  • e-mail: huskeypm at wag.caltech.edu
  • Phone: 626 395 2843
Jason M. Keith, Chemistry
Focus
  • Inorganic catalysis (QM modeling of organometallic reactions)
Contact Info
  • e-mail: jkeith at wag.caltech.edu
  • Phone: 626 395 8140
John A. Keith, Chemistry
Focus
  • QM modeling of organometallic reactions
  • Solvation methods
Contact Info
  • e-mail: johnk at wag.caltech.edu
  • Phone: 626 395-2843
Rachel Niemer, Chemistry
Focus
  • GPCR
Contact Info
  • e-mail: rniemer at wag.caltech.edu
  • Phone: 626 395-2724
  • 626 676-2680
Huazhang Shen, Biology.
Focus
  • Structural modeling of serotonin receptors and its molecular docking studies.
  • Method development on structural modeling of GPCRs.
Contact Info
  • e-mail: hzshen at wag.caltech.edu
  • Phone: 626 395-2844.
Santiago Solares, Chemical Engineering
Focus
  • AFM simulations
  • Nanosysystems
  • Si surface reconstructions
Contact Info
  • e-mail: santiago at caltech.edu
  • Phone: 626 395-2843
Julius Su, Chemistry
Focus
  • Proton transfer dynamics
  • Linear scaling DFT
Contact Info
  • e-mail: jsu at caltech.edu
  • Phone: 626 -395-2843
Ismet Caglar Tanrikulu, Biochemistry
Focus
  • Modelling of amino-acyl tRNA synthetases and their design for
    binding to unnatural amino acids.
Contact Info
  • e-mail: caglar at wag.caltech.edu
  • Phone: 626 395-2689
Chinghang (Candy )Tong, Environmental Science and Engineering
Focus
  • Atmospheric chemistry
Contact Info
  • e-mail: chtong at its.caltech.edu
  • Phone: 626 395-2843
Peng Xu, Materials Sicence
Focus
  • Thermodynamics and kinectics properties from MD simulation
Contact Info
  • e-mail: peng at wag.caltech.edu
  • Phone: 626 395-8145
Guoyun Zhang, Materials Science
Focus
  • MD simulation of metallic amorphous alloy
Contact Info
  • e-mail:zhgyun at wag.caltech.edu
  • Phone:626 396-2689
Qingsong Zhang, Materials Science
Focus
  • Multiscale Modeling of Ferroelectrics
Contact Info
  • e-mail: qsz at wag.caltech.edu
  • Phone: 626 395-8142

Undergraduates:

Peter Freddolino
Focus
  • GPCR Structure and Function Prediction
  • Development of Protein-Ligand Docking Algorithms
Contact Info
  • e-mail: petefred at wag.caltech.edu
  • phone: 626 396-1558

Postdoctoral Fellows:

Ekaterina Tkatchouk, PhD, Materials Science and Engineering
Focus
  • CH activation
  • Gold catalysis
  • Ruthenium olefin metathesis
  • Mechanically Interlocked molecular systems
Contact Info
  • e-mail: ekat at wag.caltech.edu
Bartosz Trzaskowski, PhD, Chemistry
Focus
  • QM and MD simulations of biosystems
  • Ab initio structure prediction of G-protein coupled receptors
  • GPCR agonist/antagonist design for selective binding
Contact Info
  • e-mail: trzask at wag.caltech.edu
  • Phone: 626 395-2440
Sang Soo Han, PhD, Materials Science and Engineering
Focus
  • Hydrogen Storage
  • Fuel Cell
Contact Info
  • e-mail: caltechhan at wag.caltech.edu
  • Phone: 626 395 8141
Smith Nielsen, PhD, Chemical Engineering
Focus
  • Catalysis
Contact Info
  • e-mail: smith at wag.caltech.edu
  • Phone: 626-395-8140
Fangqiang Zhu, PhD, Physics
Focus
  • GPCR
Contact Info
  • e-mail: fzhu at wag.caltech.edu
  • Phone: 626 395-2440
Kimberly Chenoweth, PhD, Chemistry
Focus
  • Development of reactive force fields (ReaxFF)
Contact Info
  • e-mail: kcheno at wag.caltech.edu
  • Phone: 626 395-2689
Shiang-Tai Lin, PhD, Chemistry
Focus
  • Free energy calculations from MD
  • Ab initio solvation calculations
  • Stability of macromolecules
Contact Info
  • e-mail: stlin at wag.caltech.edu
  • Phone: 626 395-8150
Qing Zhang, PhD, Materials Science
Focus
  • MD simulation of interface, friction and wear
  • MD simulation of metallic amorphous alloy
Contact Info
  • e-mail: qzhang at wag.caltech.edu
  • Phone: 626 395-8138
Sungu Hwang, PhD, Chemistry
Focus
  • QM calculation on organometallic reactions
  • QM calculation on reactions on solid surfaces
  • MD simulation on organics in solution
Contact Info
  • e-mail: sungu at wag.caltech.edu
  • Phone: 626 395-8149
Yun Hee Jang, PhD, Chemistry
Focus
Contact Info
Jamil Tahir-Kheli, PhD (Physics)
Focus
Contact Info
Valeria Molinero, PhD, Chemistry
Focus
Contact Info

Research Staff

Qi An, PhD, (Materials Science)
Focus
  • Surface chemistry: diamond and gallium nitride thin film growth
  • Extended solid: structure prediction and property characterization
  • Energetic Materials: Sensitivity and hotspot formation
  • MD simulation of shock and detonation phenomena
  • Bulk metallic glasses: forming ability and characterization
Contact Info
  • e-mail: anqi at wag.caltech.edu
  • Phone: 626-395-2720

Visiting Researchers, Industrial Associates:

Henry Levenson, M.D.
Focus
  • Structure and function prediction of GPCR & its experimental validation
  • Neurology, pain management and Neurorehabilitation and relationship to Nanotechnology.
Affiliations:
  • Pasadena Rehabilitation Institute, Pasadena, CA
  • Rancho Los Amigos Medical Center, Dept. of Neurology, Downey CA
Contact Info
  • e-mail: hpkl at wag.caltech.edu
  • Phone: 626 318-1808, Rancho: 562 401-7675, PRI: 626 403-6200
Masayasu Miyata, PhD, Applied Physics
Focus
  • First Principle simulation(MD, Electronic structure)
  • Si based Semiconductor Physics(MOS devices)
Contact Info
  • e-mail: miyata at wag.caltech.edu
  • Phone: 626 395-8144
Yoshi Kimura, Corporate Collaborator, Nippon Steel
Focus
  • Metals and Metal Alloys
  • Simulations and Modeling
Contact Info
  • e-mail: yoshi at wag.caltech.edu
  • Phone: (626) 395-2722

MSC Staff Members:

Margarita Davis
Administrative Assistant

Former Group Members:

The former group members list has been moved here
This Page Last Modified: $Date: 2014/05/30 13:19:13 $ by $Author: dlw $
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