TINKER

Jay Ponder Lab

Force Field Explorer

    Our group is primarily interested in computational chemistry, especially the development of new algorithms and their application to problems in structural biology and organic chemistry. We develop, maintain and distribute several software packages which are described below. Publications and doctoral dissertations from the lab are available from Jay Ponder's Home Page.


Software Distributed by the Lab

  • TINKER: A complete package for molecular mechanics, dynamics and modeling of molecules, especially biomacromolecules. Tinker has the ability to use any of several common parameter sets, such as Amber (ff94, ff96, ff98, ff99), CHARMM (19, 22 and 22-CMAP), Allinger MM (MM2-1991 and MM3-2000), OPLS (OPLS-UA, OPLS-AA and OPLS-AA/L), as well as our AMOEBA polarizable atomic multipole force field. Tinker implements a variety of novel algorithms including distance geometry with fast metrization and Gaussian trial distances, Elber's reaction path method, global optimization via our Potential Smoothing and Search algorithms, molecular dynamics with simulated annealing and stochastic dynamics options, particle mesh Ewald summation, Monte Carlo minimization, atomic multipole treatment of electrostatics with explicit dipole polarizability, Eisenberg-McLachlan ASP and GB/SA continuum solvation models, and truncated Newton TNCG local energy minimization.

  • FORCE FIELD EXPLORER: A Java-based GUI for Tinker, which includes molecular visualization as well as the ability to launch Tinker calculations from a graphical interface. FFE uses a socket mechanism for communication between the GUI and Tinker programs, allowing local monitoring of jobs running on remote machines. The program can also download organics and drugs from the NCI, and biopolymer structures from the PDB.

  • SLEUTH: A small set of programs that allow creation of PDB file summaries and searching of a dataset extracted from the PDB for structural motifs. For example, SLEUTH can find all examples of type I turns that match some generalized sequence pattern. An additional program implements the Eisenberg 3D profile algorithm. The /data subdirectory contains a set of summary files with dihedral angle values, secondary structure and solvent exposure data by residue for many of the current PDB structures.

  • PROPAK: A program to attack the "inverse" protein folding problem via modeling of the side chain packing in proteins. Allows the user to redesign a portion of a known structure using a library of side chain rotamers. Provides a list of the amino acid sequences that are predicted be compatable with an input tertiary fold. The PROPAK algorithm was one of the first attempts to attack this general protein design problem. The original program, although still useful, has not been under active development for some time and is largely superceded by methods from the labs of Steve Mayo, David Baker, and many others.

  • QSAR: A program to derive QSAR models via regression analysis. The analysis can be performed by ordinary least squares (OLS), principal components (PCR) or partial least squares (PLS). "Leave-1-out" cross-validation is performed for all three types of analysis. For OLS and PCR, variable selection can be performed via simulated annealing on predictive power. In all cases, the final QSAR model can be used to make predictions for a test set distinct from the training set. Several training set data tables, including Garland Marshall's VALIDATE set for prediction of binding in macromolecular complexes, are provided as examples.


Teaching & Course Information


Group Meeting Presentations

  • Host-Guest Ligand Binding Systems (Jay Ponder, December 03) [PDF]

  • Water Diffusion in NaCl/CsI Solutions (Zhi Wang, June 11) [PDF]

  • Why the Sulfinyl Group is Special in DMSO (Chao Lu, June 04) [PDF]

  • Strange Case of Enthalpy-Entropy Compensation (Jay Ponder, May 28) [PDF]

  • Protein Structure from Correlated Mutations (Brooke Husic, May 16) [PDF]


Principal Investigator

  • Jay Ponder
    Professor, Chemistry, Biomedical Engineering,
    and Biochemistry & Molecular Biophysics
    Washington University
    ponder@dasher.wustl.edu
  • Current Group Members

  • Chao Lu
    Postdoctoral Fellow, Chemistry
    Washington University
    clu26@wustl.edu
  • Marie Laury
    Postdoctoral Fellow, Chemistry
    Washington University
    majkutml@gmail.com

  • Josh Rackers
    Graduate Student, Computational & Molecular Biophysics
    Division of Biology & Biomedical Sciences
    Washington University
    joshrackers@gmail.com
  • Zhi Wang
    Graduate Student, Chemistry
    Washington University
    wangzhi@wustl.edu

  • Aaron Gordon
    Undergraduate Student, Computer Science
    Washington University
    aarongordon@wustl.edu


  • Former Group Members

  • Kailong Mao
    Associate Software Engineer
    Allscripts Healthcare Solutions, Litchfield, IL
    kailong.mao@gmail.com
  • Brendan McMorrow
    Science Engineer
    DeepMind Technologies Limited, London
    mcmobc2@gmail.com

  • Brooke Husic
    Graduate Student, Chemistry
    Stanford University
    brookehusic@gmail.com
  • Pooja Suresh
    Graduate Student, Biophysics
    University of California, San Francisco
    pooja.suresh@ucsf.edu

  • Laura Watkins
    Graduate Student, Chemistry
    University of Chicago
    lcwatkins21@gmail.com
  • Justin Xiang
    Chief Investment Officer
    Syno Capital, New York, NY
    justin.xiang@synocapital.com

  • Chris Mejias
    Medical Student
    Washington University School of Medicine
    mejiasc@wusm.wustl.edu
  • Tyler Ponder
    Undergraduate Student, Computer Science
    Washington University
    tponder11@gmail.com

  • Jeffrey Bigg
    Cyber Security Engineer
    MITRE Corporation, Bedford, MA
    jbigg.2012@gmail.com
  • Victoria Wang
    Medical Student
    University of Chicago, Pritzker School of Medicine
    victoria.wang.912@gmail.com

  • Yong Huang
    ETL and Data Conversion Engineer
    Three Rivers Systems, Inc.
    yhuang01@gmail.com
  • Dave Gohara
    Research Professor, Biochemistry & Molecular Biology
    Saint Louis University
    dgohara@slu.edu

  • Chuanjie Wu
    Principal Scientist
    Schrodinger, LLC, New York, NY
    chuanjie.wu@schrodinger.com
  • Sergio Urahata
    Institute of Physics
    University of Sao Paulo, Brazil
    surahata@gmail.com

  • Mike Schnieders
    Assistant Professor, Biomedical Engineering
    University of Iowa
    michael-schnieders@uiowa.edu
  • Pengyu Ren
    Professor, Biomedical Engineering
    University of Texas, Austin
    pren@mail.utexas.edu

  • Alan Grossfield
    Associate Professor, Biochemistry & Biophysics
    University of Rochester Medical School
    alan_grossfield@urmc.rochester.edu
  • Peter Bagossi
    Associate Professor, Biochemistry & Molecular Biology
    University of Debrecen, Hungary
    bagossi@med.unideb.hu

  • Enoch Huang
    Executive Director, Computational Sciences
    Pfizer Research Technology Center
    enoch_huang@cambridge.pfizer.com
  • Reece Hart
    Chief Scientist, Genome Commons
    University of California, Berkeley
    reece@harts.net

  • Rohit Pappu
    Professor, Biomedical Engineering
    Washington University, St. Louis
    pappu@wustl.edu
  • Yong Kong
    Associate Director, Bioinformatics
    W. M. Keck Foundation Laboratory, Yale University
    yong_kong@yale.edu

  • Megan Fedders
    Project Manager, Informatics
    Medical College of Wisconsin
    meganfedders@yahoo.com
  • Mike Dudek
    Software Developer
    Biomolecule Objects LLC
    mdudek@biomoleculeobjects.com

  • Margaret Goodman
    Professor, Biology
    Wittenberg University
    mgoodman@wittenberg.edu
  • Uma Kuchibhotla
    Chief Scientific Officer
    Biotherapeutics Lead Optimization
    Eli Lilly and Company


  • Last Update: January 19, 2018
    Maintainer: ponder@dasher.wustl.edu (send mail)