Group meeting announcements for the weekly seminars hosted by the groups of Rich Pastor (Laboratory of Biophysics, CBER, FDA) and Bernie Brooks (Laboratory of Computational Biology, NHLBI, NIH).

Unless otherwise specified, seminars are at Thursday Noon, Building 50, Room 3328 at the NIH campus in Bethesda, Maryland.


10/4/2001: Richard Pastor, FDA:
” Lipid Bilayers, NMR Relaxation, and Computer Simulation.”

10/11/2001: Mr. Jhih-Wei Chu, Department of Chemical Engineering, MIT :
" Stabilization of Therapeutic proteins via molecular understanding: Oxidation of methionine groups in G-CSF"

10/25/2001: Dr. Bernard Brooks, NHLBI, NIH:
“Replica Path Method in CHARMM(I)”

11/1/2001: Dr. Bernard Brooks, NHLBI, NIH:
“Replica Path Method in CHARMM(II)”

11/8/2001: Dr. Morris Krauss:
“Enzyme Active Site: Structure, Spectroscopy, Reactivity”


11/15/2001: Dr. Debananda Das :
“ QM/MM methods using CHARMM”.

11/29/2001: Dr. Mingliang Tan:
"Soft-sticky dipole water: a single-site water model"

12/6/2001: Prof. Toshiko Ichiye:
“Computational studies of iron-sulfur proteins.”

12/13/2001: Dr. Peter Steinbach,CIT:
“Modeling Mutation-Induced Drug Resistance with Soft-Core Potentials and a `Monte-Carlo / Minimization' Search.”

12/20/2001: Dr. George Stan, NHLBI,NIH:
“Chaperonin-mediated protein folding.”

1/3/2002: Dr. Xiongwu Wu, NHLBI, NIH:
“Direct observation of two-state b-hairpin folding in water through computer simulation.”

1/10/2002: Dr. Yong Lee:
“Hydrogen Bonding Interactions between Potent Inhibitor Tolrestat and Aldose Reductase.”

1/17/2002: Dr. Kyung-Hoon Lee, Department of Medicinal Chemistry, Purdue University:
“Molecular Dynamics Simulations and Thermodynamic Studies of Hemoprotein Model Compounds.”

1/24/2002: Dr. Andrey Kajava, CIT:
“A Christmas eve story about 26S proteasome.”

2/7/2002: Dr. Charles Schwieters, CIT:
“Molecular Dynamics in Internal Coordinates - What's it good for?”

2/14/2002: Dr. Xiongwu Wu, NHLBI, NIH:
“Molecular modeling using cryoelectron microscopy images: method and CHARMM implementation.”

2/28/2002: Prof. William M. Southerland, Howard University College of Medicine:
“The dynamics of ligand binding to dihydrofolate reductase.”


7/18/2002: Dr. Dusanica Janezic, National Institute of Chemistry, Ljubljana, Slovenia:
“Symplectic MD integration”

9/12/2002: Dr. Gopalan Raghunathan, San Diego Supercomputer Center :
"Protein Modeling - Some recipes and an application."

10/3/2002: Prof. Kevin Cahill:
"On the Kinematics of Protein Folding"

10/10/2002: Journal club.

10/17/2002: Dr. Gerhard Hummer, Laboratory of Chemical Physics, NIDDK: "Carbon Nanotubes as Molecular Channels".

10/24/2002: Nicolae-Viorel Buchete, a postdoctoral candidate:
"Spherical Harmonic Analysis of Orientation Dependent Statistical Potentials Derived from Protein Structural Databases"

10/31/2002: Mr. Wenjun Zheng: "Protein structure prediction aided by Solution X-ray Scattering data"

11/14/2002: Dr. Paul Sherwood, CLRC Daresbury Laboratory, Warrington, UK:
" Facing the Challenge of Computational Chemistry on HPC(x),the UK's first TeraScale Academic Supercomputer."

11/21/2002: Mr. Lee Woodcock:
"The Problematic Energy Differences Between Cumulenes and Poly-ynes: Does this Point to a Systematic Improvement of Density Functional Theory?"

12/17/2002: Mr. Jhih-Wei Chu, Department of Chemical Engineering, MIT:
"Progress in advancing the nudged elastic band method."

1/9/2003: Dr. Xiongwu Wu, NHLBI, NIH:
"b-hairpin folding mechanism uncovered from reversible folding simulations"

1/16/2003: Mr. Jeffery B. Klauda, University of Delaware:
“Intermolecular Potentials from ab initio Quantum Mechanics and their Applications to Gas Hydrates and Nanoporous Carbon Systems.”

1/23/2003: Prof. Youngdo Won:
"Molecular Dynamics Simulations of Atomic Layer Deposition Processes."

2/13/2003: Dr. Rick Venable, FDA:
"Micelle-Bound Conformation of a Hairpin-Forming Peptide: Combined NMR and Molecular Dynamics Study".

2/27/2003: Rich, Toshiko, and Bernie: Journal club.

3/13/2003: Dr. Sanjib Senapati:
“Molecular Dynamics Simulation Studies of Fluorosurfactant Based Reverse Micelles in Supercritical Carbon Dioxide.”

3/19/2003: Dr. Milena Shahu, Department of Chemistry, American University:
“Theoretical Studies of the Dynamics of Electronically Excited Vinyl, Allyl and Propargyl Radicals.”

3/20/2003: Mr. Ye Che, Center for Computational Biology, Washington University, School of Medicine:
"A PATH TO THE POWER BALL: DRUG DESIGN ON PROTEIN-PROTEIN INTERFACES"

4/10/2003: Dr. Morris Krauss:
"Two Two-Metal Enzyme Mechanisms: Zinc Lactamase and Adenylyl Cyclase."

5/1/2003: Dr. Anna Skibinsky, Center for Polymer Studies,Boston University:
"Generic mechanism for generating a liquid-liquid phase transition"

5/8/2003: Dr. Yong Sok Lee:
"Dynamics of the Proton Transport".

6/24/2003: Prof. Alex Mackerell: “Computational studies of base flipping in DNA alone and complexed to the cytosine-5-methyltransferase from Hhal”

9/11/2003: Dr. Margaret Cheung, Univ. of Maryland:
"Solvation in protein folding analysis--combination of theoretical and experimental approaches."

9/18/2003: Dr. Dusanha Janezic, National Institute of Chemistry, Ljubljana, Slovenia:
" Analytical treatment of high-frequency motions in molecular dynamics".

9/25/2003: Dr. Richard Pastor, Chief, Laboratory of Biophysics, FDA: "Two new things you should know about: LRC and CMAP"

10/2/2003: Dr. Michael S. Lee, U.S. Army Medical Research Institute of Infectious Diseases, Frederick, MD:
"Solvation Energies: From Implicit to Explicit".

October 9, 2003
Dr. Peter Steinbach, chief of the Center for Molecular Modeling, CIT,
"Predict protein structures using implicit solvation models".

October 16, 2003
Prof. Tom Woolf from Departments of Physiology and of Biophysics, Johns Hopkins University
"Simulations of membrane:protein, membrane:ion, and membrane:membrane systems"

October 30, 2003
Dr. Shuqiang Niu from Department of Chemistry, Georgetown University:
"Deeper Insight into the Redox Site of Iron-Sulfur Proteins"

November 6, 2003
We have Prof. Dmitri Klimov from Institute for Physical Science and Technology, University of Maryland
"Assembly of Abeta_{16-22} oligomers: Role of sequence and environment"

November 13, 2003
We have Prof. John Brady from Cornell University:
"Studies of Structure in Aqueous Solutions of Complex Biomolecular Solutes"

December 4, 2003
We have Prof. Diana Murray from Department of Microbiology and Immunology and the Institute for Computational Biomedicine Weill Medical College of Cornell:
"Computational analysis of phosphoinositide signaling: Limits of current approaches and plans for incorporating dynamical methods"

December 11, 2003
Dr. Mingliang Tan from Dept. Chemistry, Georgetown University:
"Understanding reduction potential changes in rubredoxins."

January, 15, 2004
Prof. Lai-Sheng Wang, Department of Physics, Washington State University and W.R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory:
"Probing the Electronic Structures of Multiply-Charged Anions and Fe-S Clusters"

January 22, 3004
Dr. Sergio A. Hassan, Center for Molecular Modeling, CIT:
"Toward the development of a comprehensive continuum description of biomolecules for large-scale Molecular Mechanics simulations"

January 29, 2004

Dr. George Stan of NHLBI:
"Computational studies of chaperonin-mediated protein folding".

February 5, 2004
Dr. Jeffery Klauda of NHBLI:
"The evaluation and improvement of force fields: Alkanes and their relation to lipid tails and beta-hairpin folding."

February 12, 2004
Dr. Gary Holtom of PNL will present his research entitled:
"CARS microscopy: not just Raman imaging of live cells".

February 20, 2004
Professor Austen Angell, Department of Chemistry and Biochemistry, Arizona State University:
"Cold Folding Studies Of Lysozyme Using A Novel Solvent In Which Folding Energetics Are Unchanged, Unfolded Protein Does Not Aggregate, And Ice Never Forms".

February 26, 2004
Dr. Christine Peter, Laboratory of Chemical Physics, NIDDK:
"Effects of different treatments of electrostatic interactions in molecular dynamics simulation"

March 4, 2004
Rick Venable from Biophysics Lab of FDA:
"Alpha- and beta-Octyl-Glucoside as Probes of Exocyclic Conformation and Dynamics in Simple Sugars"

March 11, 2004
Dr. Christian S. Parry from University of Massachusetts Medical School, Department of Pathology, Worcester, Massachusetts:
"Crystallographic structure of the human leukocyte antigen DR52a (DRB3*0101) at 2.2A resolution: Functional and comparative analysis of class II MHC molecules."

March 18, 2004
Rick Venable from Biophysics Lab of FDA:
"Alpha- and beta-Octyl-Glucoside as Probes of Exocyclic Conformation and Dynamics in Simple Sugars"

March 19, 2004
Prof. Robert A. Latour Jr., from Clemson University, Clemson, SC, will present:
"Molecular Simulation of Protein Adsorption to Materials Surfaces”

March 25, 2004
Prof. Toshiko Ichiye, Georgetown University:
Water, Water Everywhere!

April 1, 2004
Prof. Wah Chiu, Alvin Romansky Professor of Biochemistry, Director of National Center for Macromolecular Imaging, Baylor College of Medicine, Houston, TX:
"Structural Polymorphism of Molecular Components in Biological Complexes revealed by Electron Cryomicroscopy".

April 8, 2004
Dr. Zhexin Xiang, Center for Molecular Modeling, CIT, NIH:
"Bridging physical chemistry and bioinformatics in high resolution structure modeling"

April 15, 2004
Prof. Steve Rick, Department of Chemistry, University of New Orleans, and Department of Chemistry, Southern University of New Orleans, New Orleans, LA:
“Water in Protein Interiors”

May 6, 2004
Prof. Jeffrey Gray, Chemical & Biomolecular Engineering, Johns Hopkins University, Baltimore, MD
“Developments in protein-protein docking”

May 13, 2004
Dr David M Belnap of National Institute of Arthritis and Musculoskeletal and Skin Disease, NIH:
"Three-Dimensional, Cryo-Electron Microscopy: Something from (Nearly) Nothing."

May 20, 2004
Prof. Ozlem Keskin, Chemical and Biological Engineering, Koc University, Istanbul, and currently at Laboratory of Experimental and Computational Biology, NCI-Frederick, MD.
"Hot Regions in Protein-Protein Interactions".

May 27, 2004
Dr. Robert Best, Laboratory of Chemical Physics, NIDDK:
"Investigating protein side-chain dynamics by simulation and experiment"

June 10, 2004
Dr. Brooks is planning to give a CHARMM course in the coming months. He will discuss the content and schedule of this course.

June 17, 2004
Dr. Xiongwu Wu (NHLBI):
"Isotropic periodic sum: an efficient and accurate approach to calculating long range interactions of homogenous systems."

July 1, 2004
Prof. Yuko Okamoto from Dept. of Theoretical Studies, Institute for Molecular Science, Okazaki, Japan:
"Comparisons of protein force fields by generalized-ensemble simulations."

August 5, 2004
Prof. Ahmed E. Ismail, Departlemt of Chemical Engineering, Massachusetts Institute of Technology:
"Multiresolution methods for materials modeling"

Last edited by wxw; 12/14/04 03:38 PM.