Arieh warshel

1976 Department of Biophysics, University of California, Los Angeles, May, [Theoretical Studies of Enzymatic Reactions].

ACS Centennial Meeting, San Francisco, [Calculations of the Effect of Inter- and Intra-Molecular Interactions on Properties of Organic Molecules in Crystal and Solution Phases].

Department of Pharmaceutical Chemistry, University of California, San Francisco, [Theoretical Studies of Enzymatic Reactions].

Department of Chemistry and Biology, University of Illinois, Urbana, [Bicycle-Pedal Model for the First Step of the Vision Process].

School of Medicine, Washington University, St. Louis, [Electrostatic Stabilization in Enzymatic Reactions].

1977 Department of Chemistry, University of California, San Diego, [Computer Simulation of Enzymatic Reactions].

Fifth Structure-Energy Relationship Conference, Santa Barbara, [Direct Calculations of Ionic Reactions in Solution].

Department of Chemistry, University of California, Riverside, [Dynamical Models for the First Step of the Vision Process].

Fifth American Peptide Symposium, San Francisco, [How do Enzymes Really Work?].

Department of Chemistry, University of California, San Diego, [Energy Structure Correlation in Metalloporphyrins].

University of Nijmegen, The Netherlands, [Dynamical Models for the First Step of the Vision Process].

The Weizmann Institute of Science, Israel, [The Secret of Enzymatic Reactions].

Department of Biology, Columbia University, [The Secret of Enzymatic Reactions].

Department of Chemistry, Princeton University, [The Secret of Enzymatic Reactions].

Dept. of Molecular Biology & Dept. of Chemistry, Stanford University, [How do Enzymes Really Work?].

IBM Laboratories, San Jose, [How to Calculate Equilibrium and Dynamical Properties of Molecular Crystals].

1978 University of California, San Francisco, [What’s Going on in the First Step of the Vision Process?].

University of California, Berkeley, [What’s Going on in the First Step of the Vision Process?].

California Institute of Technology, [Charge Stabilization Mechanism in Rhodopsin and Bacteriorhodopsin].

California State University, Northridge, [Energetics of Enzyme Catalysis].

University of California, Irvine, [Energetics of Enzyme Catalysis].

University of California, Los Angeles, [What’s Going on in the First Step of the Vision Process?].

Waseda University, Tokyo, [Charge Stabilization Mechanism in Rhodopsin].

1979 The Johnson Research Foundation, [The Energetics of Proton Pumps].

The National Institutes of Health, [The Energetics of Enzyme Catalysis].

Florida State University, [The Energetics of Enzyme Catalysis].

The University of Chicago, [The Energetics of Enzyme Catalysis].

California State University, Los Angeles, [The Energetics of Enzyme Catalysis].

NRC Laboratory of Molecular Biology, Cambridge, England, [Electrostatic Contributions to Cooperativity in Hemoglobin].

CECAM Workshop on Calculations of Enzymatic Reactions, Orsay, France, [Electrostatic Control of Cooperativity in Hemoglobin].

CECAM Workshop on Sudden Polarization, Orsay, France, [A New View on the Dynamics of cis-trans Photoisomerization].

The Max-Planck Institute, Gottingen, West Germany, [Electrostatic Effects in Proteins].

1980 Department of Chemistry, Columbia University, [The Dynamics of cis-trans Photoisomerization].

Department of Biophysics, Yale University, [Electrostatic Control of Enzyme Catalysis].

Department of Chemistry, Princeton University, [What is the Molecular Origin of Cooperativity in Hemoglobin?].

West Coast Theoretical Chemistry Conference, California Institute of Technology, Pasadena [The Dynamics of cis-trans Photoisomerization].

Department of Chemistry, University of Strasbourg, France, [How do Enzymes Really Work].

IBM, San Jose, [The Dynamics of cis-trans Photoisomerization and the First Step of the Visual Process].

Department of Chemistry, University of Southern California, Los Angeles, [The Dynamics of the First Step of the Visual Process].

1982 Department of Chemistry, Ben-Gurion University, Ber-Seva, Israel, January, [Electrostatic Basis for Light-Induced Charge Separation in Photobiology].

Department of Chemistry, Tel Aviv University, Israel, February, [Electrostatic Basis for Light-Induced Charge Separation in Photobiology].

The Weizmann Institute of Science, Rehovot, Israel, February, [The Dynamics of Electron Transfer Reactions].

Department of Biochemistry, Univ. North Carolina. Chapel Hill. March, [Electrostatic Basis for Structure Correlation in Proteins].

Department of Biochemistry, Duke University, Durham, NC, March, [Structure Function Correlation in Proteins].

National Institutes of Health, Bethesda, Maryland, March, [Structure Function Correlation in Proteins].

Bell Laboratories, Murray Hill, NJ, March, [Electrostatic Basis for Structure Function Correlation in Proteins].

Department of Chemistry, Israel Institute of Technology, Haifa, April, [The Molecular Dynamics of the First Step of the Vision Process].

Department of Chemistry, Imperial College, London, May, [Structure Function Correlation in Proteins]

Department of Crystallography, Birkbek College, London, May, [Electrostatic Basis for Structure Function Correlation in Proteins].

Department of Biochemistry, MIT, Cambridge, May, [Electrostatic Basis of Enzyme Catalysis].

Department of Chemistry, Technical Univ. Munich, Germany, May, [Molecular Basis for Light Induced Charge Separation Across Membranes].

Medical Research Council, Cambridge, England, May, [Molecular Basis for Light Induced Charge Separation in Photobiology].

Laboratory of Molecular Biophysics, Oxford University, Oxford, England, May, [Structure Function Correlation in Proteins].

Fritz-Haber Institute, Berlin, W. Germany, May, [Molecular Basis for Light Induced Charge Separation Across Membranes in Photobiological Systems].

Max Planck Institute, Munich, Germany, May, [Structure Function Correlation in Proteins].

Department of Chemistry & Biology, The Hebrew University, Jerusalem, May, [Electrostatic Basis for the Action of Proteins; From Enzyme Catalysis to Photosynthesis].

Department of Chemistry, University of Southern California, October, [Computer Simulation of the Dynamics of Enzymatic Reactions].

1983 Department of Chemistry, Rutgers University, March, [The Dynamics of Enzymatic Reactions].

Department of Biology, Univ. of Pennsylvania, March, [The Dynamics of Enzymatic Reactions].

Department of Biochemistry, University of California-Riverside, May, [Structure Function Correlation in Enzymatic Reaction].

Chemical Physics Seminar, University of Southern California, May, [Semi classical Approaches to Studies of Dynamics of Unimolecular Processes].

1984 Departments of Chemistry & Biophysics, University of California-Berkeley, January, [Dynamics of Proton Transfer Reactions in Solutions and Proteins].

Departments of Physics & Chemistry, Arizona State, Tempe, February, [Dynamics of Fundamental Reactions in Solutions and Proteins].

Department of Chemistry, University of California-Irvine, April, [Dynamics of Proton Transfer Reactions in Solutions and Proteins].

National Institutes of Health, Bethesda, Maryland, May, [Electrostatic Effects in Proteins].

National Institutes of Health, Bethesda, Maryland, June, [Dynamics of Enzymatic Reactions].

Department of Physics, Johns Hopkins Univ. School of Medicine, May, [Electrostatic Basis of Enzyme Catalysis].

The Max-Planck Institute for Biochemistry, Munich, July, [Electrostatic Basis for the Efficiency of Light Induced Charge Separation Across Membranes].

The Technical University of Munich, July, [The Dynamics of Proton Transfer Reactions].

1985 CALTECH, In a special topic series of lectures on Electron Transfer Reactions. Series organized by Gray, Hopfield and Marcus, [Simulating Electron Transfer Reactions].

Department of Chemistry, Cal State-Pomona, January, [Dynamics of the First Step of the Vision Process].

Department of Chemistry, Cal State-Fullerton, February, [Simulating the Dynamics of Enzymatic Reactions].

University of Southern California-Medical School, February, [How do Enzymes Really Work?].

Biophysical Society, February, [Microscopic and Macroscopic Models for Calculations of Electrostatic Energy].

West Coast Protein Crystallography Workshop, Asilomar, March, [How to Evaluate Electrostatic Energies in Proteins].

ETH, Department of Physics, Zurich, June, [Electrostatic Interactions in Proteins].

Department of Chemistry, Univ. of Konstanz, June, [Dynamics of Enzymatic Reactions].

Argonne National Laboratory, October, [The Dynamics of Electron Transfer Reactions].

Upjohn Laboratory, October, [Toward Computer Aid in Site-Directed Mutagenesis].

University of Southern California-Medical School, December, [Toward Computer Aid in Enzyme Design].

Department of Biophysics, UC-Irvine, December, [Simulating the Dynamics of Electron Transfer in Proteins].

Department of Chemistry, Cal. State Long Beach, December [The Molecular Dynamics of the First Step of the Vision Process].

1986 Gordon Research Conference on Metals in Biology, January, [Calculating the Redox Potentials of Proteins].

Biophysical Society Meeting, San Francisco, February, [What is the Dielectric Constant of Proteins (with F. Sussman)].

Biophysical Society Meeting, San Francisco, February, [Computer Aided Site Directed Mutagenesis of Proteins (with F. Sussman)].

Biophysical Society Meeting, San Francisco, February, [How to Calculate Solvation Energies in Proteins (with G. King)].

Pomona College, Dept. of Chemistry, January, [Simulating the Dynamics of Enzymatic Reactions].

University of Washington, Dept. of Chemistry, Seattle, May, [Simulating Chemical Reactions in Solutions].

University of Washington, Dept. of Biochemistry, Seattle, May, [How do Enzymes Really Work?].

Tokyo Research Laboratories, Tokyo, Japan, September, [Simulating the Action of Proteins].

1987 University of California Berkeley, Dept. of Chemistry, Berkeley, February, [Towards Quantitative Evaluation of Activation Barriers in Designer Enzymes].

Gordon Research Conference on Enzymes, Coenzymes and Metabolic Pathways, Kimball Union Academy New Hampshire, July, [poster on The Effect of Mutations on the Energetics and Dynamics of Subtilisin Catalysis].

Colorado State University, Dept. of Chemistry and Biochemistry, Fort Colinse, May, [Computer Simulation of Designers Enzymes].

New York University, Dept. of Chemistry, New York, October, [Computer Simulation of Designer Enzymes].

California State University, Dept. of Chemistry, Northridge, October, [Computer Simulation of Electron Transfer Reactions in Solutions and Proteins].

West Coast Protein Crystallography Workshop, Asilomar, March, [Effect of Mutation of Catalytic Rate of Enzymes (Poster with F. Sussman)].

West Coast Protein Crystallography Workshop, Asilomar, March, [How to Calculate Electrostatic Free Energies in Solutions and in Proteins, (Poster with G. King)].

West Coast Protein Crystallography, Workshop, Asilomar, March, [Electron Transfer in Proteins (Poster with J-K. Hwang)].

University of California San Francisco, Dept. of Biophysics and Pharmaceutical Chemistry, San Francisco, November, [How do Enzymes Really work?].

1988 Cal State University, Los Angeles, March, [Simulation of Electron Transfer in Solutions and Proteins].

Department of Chemistry, The University of Chicago, February, [Computer Simulation of Charge Separation Reaction in Solutions and Proteins].

Department of Molecular Systems, Merck Sharp and Dohme, Rahway, New Jersey, June, [Computer Aided Protein Design].

Department of Chemistry, UC Santa Cruz, October, [Computer Simulation of Electron-Transfer Reactions in Solutions and Photosynthetic Proteins].

1989 Ardent Computer Symposium of Scientific Supercomputing for Biotechnology, San Diego, March, [Effective Calculations of Free Energy for Protein Design].

Ardent Computer Seminars on Chemical Computing, New Jersey, Schaumburg, San Mateo, May, [New Methods Computer-Aided Enzyme Design].

1990 NRC Lecture Series; NRC Research Institute for Biotechnology, Montreal, Canada, March, [How do Serine Proteases Really Work?].

Battelle Pacific Northwest Labs, Richland, Washington, December, [Computer Simulations of Enzymatic Reactions].

Department of Biochemistry, USC School of Medicine, October, [How do Enzymes Really Work?].

1991 Department of Chemistry and Biochemistry, Utah State University, Logan January, [Computer Simulations of Enzymatic Reactions].

Department of Chemistry, The University of Utah, Salt Lake City, January, [How do Enzymes Really Work?].

Department of Biochemistry, Loma Linda University School of Medicine, February, [Computer Simulations of Enzymatic Reactions and the Origin of Enzyme Catalysis].

Department of Physics, University of California, San Diego, April, [Electrostatic Energy and Macromolecular Functions].

Molecular Simulations Inc. Users Meeting, Princeton, May, [Computer Simulations with Polaris and Enzymix Programs].

1992 Department of Biophysics, Mount Sinai Medical School, New York, August, [Computer Simulation of Chemical Reactions].

National Cancer Institute, Frederick, Maryland, September, [On the Mechanism of Ras p21].

1993 Department of Chemistry, UC Irvine, February, [Simulating the Dynamics of the Primary Events in Photosynthesis and Vision].

Department of Chemistry, Technical University of Munich, Munich, Germany, July, [Computer Simulation of Biological Processes].

Department of Chemistry, University of South Alabama, Mobile, Alabama, November, [How do Enzymes Really Work?].

Agouron Pharmaceuticals Inc., San Diego, [Computer Modeling of Binding and Catalysis in Proteins and the Origin of Biological Specificity].

ISIS Pharmaceuticals Inc., Carlsbad, July, [Computer Simulation of Catalysis and Binding of DNA, RNA and Related Molecules].

1994 Department of Chemistry, New York University, February, [Computer Simulation of the Dynamics of Photobiological Processes].

Department of Theoretical Physics, University of Munich, Germany, July, [Computer Modeling of Metalloenzymes].

Department of Chemistry, Freie Universitat Berlin, Germany, July, [The Treatment of Long-Range Electrostatic Interactions in Molecular Simulations].

Institute of Biophysical Chemistry, Hannover Medical School, Hannover, Germany, August, [The Structure-Function Correlation of Ras p21].

Department of Chemical Physics, University Autonoma de Barcelona, Spain, December, [Computer Modeling of Enzymatic Reactions].

1995 Department of Physiology and Biophysics, Mount Sinai School of Medicine, New York, March, [Substrate Assisted Catalysis is the Mechanism of GTP Hydrolysis in ras-P21].

Merck Research Labs, New Jersey, March, [Computer Aided Drug Design].

Department of Chemical Physics, California Institute of Technology, [Computer Simulations of Chemical Reactions in Solutions and in Enzymes].

Max Planck Institute for Biophysik (Professor Hartmut Michel), Frankfurt, Germany, [Simulation of Proton Transfer Reactions in Proteins (Enzymes and Proton Pumps)].

Max-Planck Institute of Physics, Stuttgart, Germany, [Computer Simulation of Chemical Reactions in Enzymes].

Max-Planck Institute for Molecular Physiology (Prof. A. Wittinghefer), Dortmund, Germany, [Computer Simulations of the Action of G-Proteins].

Max-Planck Institute for Biochemistry (Prof. R. Huber), Munich, Germany, [Computer Simulation of Ligand Bonding to Proteins and the Action of ras-P21].

Department of Chemistry, The University of Michigan, Ann. Arbor, [Computer Simulation of Chemical Processes in Solutions and Proteins].

Department of Chemistry and Biochemistry, University of Michigan, October, [Computer Simulation of Enzymatic Reactions].

1996 Scripps Research Institute, March, [Computer Simulation of Enzymatic Reactions].

Center for Advanced Research in Biotechnology (AARB), Maryland, March, [Computer Modeling of Enzymatic Reaction and the Role of Electrostatic Energies].

DuPont, Wilmington, March, [Calculating Binding Affinities of Ligands to Proteins: In Search of Optimal Strategies].

Department of Molecular Biophysics and Biochemistry, Yale University, March, [Computer Simulation of Enzymatic Reactions and the Action of G-Protein].

Department of Biochemistry, Albert Einstein College of Medicine, Bronx, June, [Computer Simulation of Enzymatic Reactions and the Action of G-Protein].

Department of Biophysics, Johns Hopkins School of Medicine, Baltimore, November, [Computer Simulation of Enzymatic Reactions and the Action of G-Proteins].

Department of Chemistry and Biochemistry, California State University at Fullerton, November, [Computer Simulation of Enzymatic Reactions and the Action of G-Proteins].

1997 Department of Chemistry and Biochemistry, University of Maryland, June, [Computer Simulation of Enzyme Reactions and the Origin of Enzyme Catalysis].

Biology Department, Brookhaven National Lab, July, [Computer Simulations of Enzymatic Reactions; What is the Origin of Enzyme Catalysis].

Department of Chemistry and Biology, University of California, Santa Barbara, October, [Probing the Catalytic Power of Enzymes by Computer Simulation Approaches].

2000 Department of Biochemistry and Biophysics, University of Pennsylvania, February, [Computer Simulations of Enzyme Catalysis; Finding Out What was Optimized by Evolution].

Department of Biochemistry, Tufts Medical School, February, [Computer Simulations of Enzymatic Reactions].

Department of Biochemistry and Molecular Biology, University of Tennessee, April, [Computer Modeling of Enzymatic Reactions].

Department of Chemistry, Biochemistry and Molecular Biology, Florida State University, Tallahassee, October, [How Do Proteins Work: Computer Simulations of Protein Functions].

Department of Chemistry and Biochemistry, UC Santa Cruz, November, [Finding Out What Was Optimized by Evolution in Enzyme Catalyzed Reactions].

2001 Keck School of Medicine, University of Southern California, Los Angeles, February, [How does GAP Catalyze the GTPase Reaction of Ras?: Insights from Computer Simulation Studies].

Department of Molecular Biology, University of Southern California, March, [Computer Simulations of Enzymatic Reactions: Finding Out What Was Optimized by Evolution].

Department of Chemistry, California State University, Northridge, October, [Computer Simulations of the Dynamics of Biological Processes].

2002 The Brown and Williamson Scholar Lectures, The University of Louisville, March, [a)How do Enzymes Really Work? b) Computer Simulations of the Dynamics of Biological Processes]

IBM Thomas Watson Research Center, New York State, June, [Computer Simulations of Biological Processes: Maximizing the Benefits form the Available Computer Power by Using Effective Simulation Approaches].

Department of Chemistry and Biochemistry Texas A&M University, October, [Computer Simulations of Enzymatic reactions: What are the Catalytic Principles that Really Work?].

2003 The 2003 Habermann Lecture, Department of Chemistry Marquette University, September, [Computer Simulations of Biological Processes: Toward Quantitative Structure Function Correlation in Biology].

Department of Chemistry and Biochemistry of Iowa, October, [How Enzymes Really Work? Voodoo Formulations vs. Energy Based Considerations and Computer Simulations].

University of Pittsburgh Scholl of Medicine, October, [Computer Simulations of Protein Functions: From Enzymes to Ion Channels and Other Functioning Biological Systems].

2004 Department of Chemistry, University of California Davis, March, [Simulating Proton Transport in Proteins and Who is Grotthuss Anyhow?]

Theoretical and Computational Biophysics, University of Illinois at Urbana Champaign, April, [How do Enzymes Really Work; Using Computer Simulations to Examine and Eliminate Catalytic Proposals].

Department of Chemistry university of California San Diego, November, [Simulating Proton Transport in Proteins and Who is Grotthuss Anyhow?]

Department of Chemistry, The Johns Hopkins University, October, [Computer Simulations of Proton Transport in Gramicidin, Aquaporin and Other Biological Systems: What is Going on and Who is Grotthuss AnyHow?].

2005 Department of Chemistry Washington State University, March, [How do Enzymes Really Work: What Has Been Found By Computer Simulation Approaches].

Department of Chemistry University of New Mexico, September, [Computer Simulations of Enzymatic Reactions: Finding Out What are the Catalytic Principles that Really Work?].

2006 Department of Chemistry University of Alberta, Edmonton, February 2, [Computer Simulations of Enzymatic Reactions; Finding Out What are the Catalytic Principles that Really Work?].

Department of Chemistry, University of Calgary, Calgary, February 3, [Computer Simulations of Enzymatic Reactions: Finding Out What are the Catalytic Principles that Really Work?].

Department of Chemistry, University of Wisconsin, Madison, March 7, [Computer Simulations of Enzymatic Reactions: Finding Out What are the Catalytic Principles that Really Work?].

Chalmers University, April, [Molecular Dynamics Simulations of Biological Functions: Finding Out What Dynamical Effects Where Actually Optimized by Evolution?].

Lund University, May 2005, [Molecular Dynamics Simulations of Biological Functions: Finding Out What Dynamical Effects Where Actually Optimized by Evolution?].

Uppsala University, May, [Molecular Dynamics Simulations of Biological Functions: Finding Out What Dynamical Effects Where Actually Optimized by Evolution?].

2007 Department of Chemistry, Ljubljana, Slovenia, May, [Simulating Enzyme Catalysis]

ETH Kolloquium für Physikalische Chemie, Zurich, Switzerland, June, [Computer Simulations of Very Fast and Extremely Slow Biological Processes]

ETH Organic Chemistry Seminar, Zurich, June, [Computer Simulations of Enzymatic Reactions].

University of Zurich Department of Chemistry, Zurich, Switzerland, June, [Advanced Methods for Modeling Enzymatic Reactions].

University of Pennsylvania Department of Biochemistry and Biophysics, September, [Computer Simulation of Biological Functions].

2008 Stockholm University, Stockholm, Sweden, February, [On the Nature of Proton Transport in Cytochrome c Oxidase and Other Biological Systems: What Can Be Learned from Consistent Simulation Studies].

Uppsala University, Sweden, February, [Computer Simulations of Phosphate Hydrolysis in Biology: Facts Fictions and Open Questions].

Max Planck Institute for Biophysics, Frankfurt, March, [On the Nature of Proton Transport in Cytochrome c Oxidase and other Biological Systems: What Can Be Learned from Consistent Simulation Studies].

Department of Biophysics, Johns Hopkins University, Baltimore, April, [On the Nature of Proton Transport in Cytochrome c Oxidase and Other Biological Systems: What Can Be Learned from Consistent Simulation Studies].

Department of Computational Biology, University of Pittsburg School of Medicine, April, [Dynamical Contributions to Enzyme Catalysis: Critical Tests of a Problematic Hypothesis].

California Institute of Quantitative Biomedical Research (Invitational Speakers Series), UCSF, San Francisco, April, [On the Control of Proton Transport and Ion Transport in Biology: What Can Be Learned from Consistent Simulations].

Department of Chemistry Chalmers University, Gothenburg, Sweden, May, [Electrostatic Control of Bioenergetics].

Department of Chemistry, University of California, Davis, June, [Dynamical Contributions to Enzyme Catalysis: Critical Tests of a problematic Hypothesis].

2009 The R.B Woddward Lectures in Chemical Science, Harvard University, February, [How do Enzymes Really Work and How They Do Not Work: What Has Been Learned from Computer Simulations].

2010 Department of Chemistry California Institute of Technology, April, [ Multiscale Simulations of Complex Biological Systems: Exploring Problematic Dynamical Proposals and Quantifying Enzyme Catalysis].

Department of Chemistry Oxford University, June, [Multiscale Modeling of Biological Functions].

2012 Department of Chemistry & Biology, The Hebrew University, Jerusalem, June, [Progress in Modeling of Biological Functions].

2013 Department of Biophysics, City College New York, April, [Computer Modeling of Molecular Machines]

Department of Physiology and Biophysics, Weill Medical College of Cornell, New York, April, [Computer Modeling of Molecular Machines].

Department of Biophysics Stockholm University, Sweden, May, [Computer Modeling of Molecular Motors and Other Systems].

Department of Molecular Biology, Uppsala, Sweden, May, [Computer Modeling Molecular Motors and Other Systems].

Department of Chemistry and Biosciences, Chalmers University, Gothenburg, Sweden, May, [Computer Modeling of Molecular Motors and Other systems].

Departments of Chemistry and Biophysical Chemistry, Lund University, Sweden. May, [Advances in Modeling Biological Functions].

2014 Department of Chemistry and Biochemistry, University of California, Los Angeles, April, [Multiscale Modeling of the Function of Biological Systems].

2015 Department of chemistry University of Illinois at Urbana-Champaign, IL [Multiscale modeling of the function of biological systems].

Department of Chemistry, Technion [Multiscale modeling of the function of biological systems].

RESEARCH ACTIVITIES

My general research area is computer simulation and interpretation of the properties of large molecules, with special emphasis on the function of biological systems. My main topics are:

1. 
   Theoretical studies of enzymatic reactions, and computer aided enzyme design.
   
2. 
   Electrostatic effects in biological systems.
   
3. 
   Studies of proton transport, ion transport and electron transfer in biology.
   
4. 
   Modeling molecular motors
   
5. 
   Dynamics and mechanisms of photobiological reactions.
   
6. 
   Simulation of chemical reactions in solutions.
   
7. 
   Simulation and analysis of protein folding.
   
8. 
   Calculations of spectroscopic properties of biological molecules.