Curriculum Vitae

Multiscale modeling and simulations of chemical reactions in complex environments

• A small movie about multiscale modeling and simulation published by the Dreyfus Foundation

• More details about our work in multiscale modeling and simulations of chemical reactions in complex environments

Method Development

1. Molecular dynamics by adaptive multiscale algorithms: On-the-fly reclassifying atoms to be at various quantum and classical levels
2. Flexible boundary quantum-mechanics/molecular-mechanics (QM/MM): mutual polarization and partial change transfer between QM and MM
3. Electrostatically embedded many-body expansion of potentials

Applications

1. Anion and proton transport in bulk solution and by CLC, CLC^F, NarK, Sialin and other transport proteins
2. Association of synaptotagmin C2 domains with membranes
3. Cytochrome P450 enzymes: substrate docking and oxidizations
4. Cluster formation and dynamics of ammonia and sulfuric acids

* indicates undergraduate or M.S. students

1. Lin, H.; Zhang, Y.; Pezeshki, S.; Duster, A. W.; Wang, B.; Wu, X.-P.; Zheng, S.-W. Gagliardi, L.; Truhlar, D. G. "QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations," Comput. Phys. Commun. 2023, 295, 108987.
2. Chon, N. L.; *Schultz, N. J.; Zheng, H.; Lin, H. "Anion pathways in the NarK nitrate/nitrite exchanger," J. Chem. Inf. Model. 2023, 63, 5142-5152
3. Yan, S.; Wang, B.; Lin, H. "Tracking the delocalized proton in concerted proton transfer in bulk water," J. Chem. Theory Comput. 2023, 19, 448-459.
4. Mato, J.; Duster, A. W.; Guidez, E. B.; Lin, H. "Adaptive-partitioning multilayer dynamics simulations: 1. On-the-fly switch between two quantum levels of theory," Journal of Chemical Theory and Computation 2021, 17, 5456-5465.
5. Chon, N. L.; Duster, A. W.; *Aydintug, B. O.; Lin, H. "Anion pathways in CLC^F fluoride /proton antiporters," Chemical Physics Letters, 2021, 762, 138123.
6. Duster, A. W.; Lin, H. "Tracking proton transfer through titratable amino acid side chains in adaptive QM/MM simulations," Journal of Chemical Theory and Computation, 2019, 15, 5794-5809.
7. Duster, A. W.; *Garza, C. M.; *Aydintug, B. O.; *Negussie, M. B.; Lin, H. "Adaptive QM/MM for molecular dynamics simulations: 6. Proton transport through a biological channel," Journal of Chemical Theory and Computation, 2019, 15, 892-905.
8. Duster, A. W.; Wang, C.-H.; Lin, H. "Adaptive QM/MM for molecular dynamics simulations: 5. on the energy-conserved permuted adaptive-partitioning schemes," Molecules, 2018, 23, 2170.
9. Macdougall, D. D.; Lin, Z.; *Chon, N. L.; Jackman, S.; Lin, H.; Knight, J. D.; Anantharam, A. "The high-affinity calcium sensor synaptotagmin-7 serves multiple roles in regulated exocytosis" Journal of General Physiology, 2018, 150, 783-807.
10. Wang, C.-H.; Duster, A. W.; *Aydintug, B. O.; *Zarecki, M. G.; Lin, H. "Chloride ion transport by the E. coli CLC Cl^-/H⁺ antiporter: A combined quantum-mechanical and molecular-mechanical study," Frontiers in Chemistry, 2018, 6, 62/1-16.
11. Bendahmane, M.; Bohannon, K. P.; Rao, T. C.; Schmidtke, M. C.; Bradberry, M. M.; Abbineni, P.; *Chon, N. L.; *Tran, S.; Lin, H.; Chapman, E. R.; Knight, J. D.; Anantharam, A. "The synaptotagmin C2B domain calcium-binding loops modulate the rate of fusion pore expansion," Molecular Biology of the Cell, 2018, 29, 834-845.
12. *Duster, A.; Lin, H. "Restrained proton indicator in combined quantum-mechanics /molecular-mechanics dynamics simulations of proton transfer through a carbon nanotube" Journal of Physical Chemistry B 2017, 121, 8585-8592.
13. *Duster, A.; Wang, C.-H.; *Garza, C.; *Miller, D.; Lin, H. "Adaptive QM/MM: Where are we, what have we learned, and where will we go from here?" Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017, 7, e1310-n/a.
14. *Chon, N. L.; Osterberg, J. R.; *Henderson, J.; Khan, H.; Reuter, N.; Knight, J. D.; Lin, H. "Membrane docking of synaptotagmin-7 C2A domain: 2. Computations reveal interplay between electrostatic and hydrophobic contributions." Biochemistry, 2015, 54, 5696-5711.
15. Pezeshki, S.; Lin, H. " Adaptive-partitioning QM/MM for molecular dynamics simulations: 4. Proton hopping in bulk water." Journal of Chemical Theory and Computation 2015, 11, 2398-2411.
16. Pezeshki, S.; *Davis, C.; Heyden, A.; Lin, H. "Adaptive-partitioning QM/MM dynamics simulations: 3. Solvent molecules entering and leaving protein binding sites." Journal of Chemical Theory and Computation 2014, 10, 4765-4776.
17. Pezeshki, S.; Lin, H. "Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems." Journal of Computational Chemistry 2014, 35, 1778-1788.
18. Pezeshki, S.; Lin, H. "Recent developments in QM/MM methods towards open-boundary multi-scale simulations." Molecular Simulations 2014, 41, 168-189.
19. *Chon, N.; Lee, S.; Lin, H. "A theoretical study of temperature dependence of cluster formation from sulfuric acid and ammonia." Chemical Physics 2014, 433, 60-66.
20. *Church, J.; Pezeshki, S.; *Davis, C.; Lin, H. "Charge transfer and polarization for chloride ions bound in CLC transport proteins: natural bond orbital and energy decomposition analyses." Journal of Physical Chemistry B 2013, 117, 16029-16043.
21. Wu, X.; Thiel, W.; Pezeshki, S.; Lin, H. "Specific reaction path Hamiltonian for proton transfer in water: Re-parameterized semi-empirical methods." Journal of Chemical Theory and Computation 2013, 9, 2672-2686.
22. Pezeshki, S.; Lin, H. "Adaptive-partitioning redistributed charge and dipole schemes for QM/MM dynamics simulations: On-the-fly relocation of boundaries that pass through covalent bonds." Journal of Chemical Theory and Computation, 2011, 7, 3625-3634.
23. *Smith, M.; Lin, H. "Charge delocalization upon chloride ion binding in CLC chloride ion channels/transporters." Chemical Physics Letters, 2011, 502, 112-117.
24. *Ader, L.; Jones, D. N. M.; Lin, H. "Alcohol binding to the odorant binding protein LUSH: Multiple factors affecting binding affinities." Biochemistry, 2010, 49, 6136-6142.
25. Zhang, Y.; Lin, H. "Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond." Theoretical Chemistry Accounts 2010, 216, 315-322.
26. Zhang, Y.; Lin, H. "Quantum tunneling in testosterone 6β-hydroxylation by cytochrome P450: Reaction dynamics calculations employing multiconfiguration molecular-mechanical potential energy surfaces." Journal of Physical Chemistry A 2009, 113, 11501-11508.
27. Zhang, Y.; Lin, H. "Flexible-boundary quantum-mechanical/molecular-mechanical calculations: Partial charge transfer between the quantum-mechanical and molecular-mechanical subsystems." Journal of Chemical Theory and Computation 2008, 4, 414-425.
28. Zhang, Y.; *Morisetti, P.; *Kim, J.; *Smith, L., Lin, H. "Regioselectivity preference of testosterone hydroxylation by cytochrome P450 3A4."Theoretical Chemistry Accounts 2008, 121, 313-319.
29. Zhang, Y.; Lin, H.; Truhlar, D. G. "Self-consistent polarization of the boundary in the redistributed charge and dipole scheme for combined quantum mechanical and molecular mechanical calculations." Journal of Chemical Theory and Computation 2007, 3, 1378-1398.
30. Lin, H.; Truhlar, D. G. "QM/MM: What have we learned, where are we, and where do we go from here?" Theoretical Chemistry Accounts 2007, 117, 185-199.
31. Heyden, A.; Lin, H.; Truhlar, D. G. "Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations." Journal of Physical Chemistry B 2007, 111, 2231-2241.
32. Lin, H.; Zhao, Y.; Tischchenko, O.; Truhlar, D. G. "Multiconfiguration molecular mechanics based on combined quantum mechanical and molecular mechanical calculations." Journal of Chemical Theory and Computation 2006, 2, 1237-1254.
33. Lin, H.; Truhlar, D. G. "Redistributed charge and dipole schemes for combined quantum-mechanical and molecule mechanical calculations." Journal of Physical Chemistry A 2005, 109, 3991-4004.

1. Lin, H.; Schöneboom, J. C.; Cohen, S.; Shaik, S.; Thiel, W. "QM/MM study of the product-enzyme complex in P450cam catalysis." Journal of Physical Chemistry B 2004, 108, 10083-10088.
2. Lin, H.; Pu, J.; Albu, T. V.; Truhlar, D. G. "Efficient molecular mechanics for chemical reactions:  multi-configuration molecular mechanics using partial electronic structure Hessians." Journal of Physical Chemistry A 2004, 108, 4112-4124.
3. Lin, H.; Thiel, W.; Yurchenko, S. N.; Carvajal, M.; Jensen, P. "Vibrational energies for NH₃ based on high level ab initio potential energy surfaces." Journal of Chemical Physics 2002, 117, 11265-11276.
4. Lin, H.; Bürger, H.; Mkadmi, E. B.; He, S. G.; Yuan, L. F.; Breidung, J.; Thiel, W.; Huet, T. R.; Demaison, J. "The Si-H stretching-bending overtone polyads of SiHF₃: assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces.” Journal of Chemical Physics 2001, 115, 1378-1391.
5. Hu, S. M.; Lin, H.; He, S. G.; Cheng, J. X.; Zhu, Q. S. "Fourier-transform intra-cavity absorption spectroscopy of HOD v(OD) = 5 overtone." Physical Chemistry Chemical Physics 1999, 1, 3727-3730.

• QMMM 
• MBPAC 
• MCSI (formerly MC-TINKER) 
• MC-TINKERATE
• EquCheck

• ACCESS Accelerate Grant (PI 2023-2024) “Mechanisms of anion transport by the NarK antiporter” (CHE230017), 3,000,000 credits.
• ACCESS Discover Grant (PI 2023-2024) “Multiscale study of the operation mechanism of CLC-type fluoride/proton antiporter” (BIO230001), 1,500,000 credits.
• National Science Foundation (PI, 2022-2025, with co-PI Emilie Guidez) "Adaptive multi-layer simulations of NarK transport protein," Grant No. CHE-2153441, $497,017.
• National Institute of Health (PI, 2021-2024) "Operation mechanism of CLC^F fluoride/proton antiporter," Grant No. 1R15GM141728-01, $459,584.
• XSEDE (PI, 2014-2020) "Multiscale simulations of membrane proteins," Grant No. 140070 (annually renewed). CPU time service units (estimated value): 1,181,576 (~$40,893) for 2014; 2,188,235 (original 1,738,235 + supplement 450,000, ~$60,172) for 2015; 1,830,286 (1,330,286 + 500,000, ~$46,065) for 2016; 3,100,315 (~$110,735) for 2017; 2,412,878 (~$36,578) for 2019; 2,514,000 for 2020.
• Research Corporation for Science Advancement (PI, 2018-2020) "Combining artificial neural networks and quantum chemistry for simulations of proton transfer through channels and transporters," Grant No. 25793, $50,000.
• National Science Foundation (PI, 2016-2019) "Adaptive QM/MM methods for proton transfer in complex environments," Grant No. CHE-1564349, $405,000.
• NVIDIA Hardware Grant (PI, 2016) "Adaptive multiscale algorithm for simulations of proton transfer in complex environments," K40 GPU.
• NERSC (PI, 2015-2017) "Ion solvation and transport in complex environments by advanced quantum-mechanics/molecular-mechanics," Grant No. m2495. CPU time service units: 50,000 for 2015; 284,000 for 2016; 150,000 for 2017; 80,000 for 2018.
• Camille & Henry Dreyfus Foundation (PI, 2014-2019) "Open-boundary QM/MM methods for multiscale modeling and simulations of chemical reactions in complex environments," Grant No. TH-14-028, $60,000.
• Research Corporation for Science Advancement (co-PI, 2013-2015) "Hydrophobic and electrostatic driving forces for protein-membrane docking: A combined experimental and computational approach," Grant No. 22399, $100,000.
• XSEDE (PI, 2013-2014) "Multiscale simulations of chloride transport proteins," Grant No. 130090. CPU time 170,000 (original 150,000 and supplement 20,000) service units.
• National Renewal Energy Laboratory (PI, Subcontract 2013) "Catalytic Conversion of Biomass," $35,065
• National Science Foundation (PI, 2009-2014) "CAREER: Multiscale simulations of chloride transport proteins by combined quantum and classic mechanical approaches," Grant No. CHE-0952337, $625,000
• National Science Foundation (PI, Subcontract 2009) "Mathematics and chemistry" (NSF/1717-528-6056, $17,090) of "Institute for Mathematics and its Applications," Grant No. 9810289.
• William R. Wiley Environmental Molecular Sciences Laboratory (co-PI, 2009) "Computational chemical dynamics of complex systems" (Grant No. GC34900) 800,000 node-hours CPU time at the Molecular Science Computing Facility, a U.S. Department of Energy national scientific user facility located at Pacific Northwest National Laboratory.
• National Science Foundation (Senior Personnel, 2008) "MRI-Consortium: Acquisition of a supercomputer by the Front Range computing consortium," $3,995,000.
• Research Corporation (PI, 2006-2011) "Reaction mechanism and dynamics of cytochrome P2450 3A4 enzyme by combined quantum mechanical/molecular mechanical computation," Grant No. CC6725, $34,950
• National Natural Science Foundation of China (PI, 2000) "Study of the highly excited molecular overtones by Fourier transform intra-cavity laser absorption spectroscopy (FT-ICLAS),"Grant No. 29903010

1. University of Colorado Denver, Office of Research Services Discretionary Grant (2021) "Modeling a Fluoride Transport Protein using Machine-Learning Potentials," $15,000
2. University of Colorado Denver College of Liberal Arts and Sciences Research Innovation Seed Programs (2020) “Unlock the mysterious anion selection mechanism of CLC^F proteins: Preliminary data acquisition through computer simulations,” $10,000
3. University of Colorado Denver, Office of Research Services Grant (2019) "Acquisition of a GPU server for neural-network calculations in molecular dynamics simulations," $6000
4. University of Colorado Denver, Office of Research Services Publication Grant (2017) "Publication of a comprehensive review on adaptive QM/MM," $700 
5. University of Colorado Denver, Office of Research Services Grant (2016) "Structure-based computer-aided drug design for C-terminal binding protein 1," $25,000
6. University of Colorado Denver, College of Liberal Arts and Sciences Dissemination Grant (2012), support attending 2012 Gordon conference at Mountain Snow, VA. $500
7. University of Colorado Denver, Young Upwardly Mobile Professors Grant (2011), support attending 241st ACS National Meeting at Anaheim, CA. $500
8. University of Colorado Denver Faculty Development Fund (2010) "Development of new research program in computational nanotoxicology," $2,000
9. University of Colorado Denver College of Liberal Arts and Sciences Research Innovation Seed Programs (2009) “Theoretical modeling for alcohol binding to the LUSH protein,” $7,914
10. University of Colorado Denver College of Liberal Arts and Sciences Research Innovation Seed Programs (2008) “Ion solvation and transport in aqueous solutions by combined QM/MM simulations,” $14,996
11. University of Colorado Denver, Young Upwardly Mobile Professors Grant, (2009), support attending the International Symposium on Theoretical and Computational Chemistry, Mülheim an der Ruhr, Germany, $500
12. University of Colorado Denver, Young Upwardly Mobile Professors Grant (2008), support scientific visit of Dr. Feng Shuang to our group, $500
13. University of Colorado Denver, Young Upwardly Mobile Professors Grant (2007), support attending 234th ACS National Meeting at Boston, MA, $500
14. University of Colorado Denver, Young Upwardly Mobile Professors Grant (2006), support attending 231st ACS National Meeting at Atlanta, GA, $500

1. (2023) "Recent development in adaptive-partitioning QM/MM for the simulations of ion transport," Symposium “Award for Computers in Chemical and Pharmaceutical Research 2023 in Honor of Jiali Gao” in Spring 2023 ACS national meeting in Indianapolis, IN.
2. (2023) "Development of adaptive partitioning multilayer methods for accurate and efficient dynamic simulations," Symposium “QM/QM and embedding models” in Spring 2023 ACS national meeting in Indianapolis, IN.
3. (2021) "Molecular Transport by Adaptive-Partitioning QM/MM Simulations," Host: Prof. Ian Scott Ramsey, School of Medicine, Virginia Commonwealth Univeristy, Richmond, VA.
4. (2020) "Machine-learning-enhanced adaptive-partitioning multiscale simulations," 2020 Rocky Mountain Advanced Computing Consortium Symposium, Boulder, CO.
5. (2019) "Simulations of ion solvation and transport by adaptive partitioning QM/MM dynamics," 10th Congress of the International society of Theoretical Chemical Physics (ISTCP-X), Tromso, Norway.
6. (2019) "Tracking proton traveling through titratable amino acid side chains in adaptive QM/MM simulations," Host: Prof. Joachim Herbele, Physics Department Seminar, Free University of Berlin, Berlin, Germany.
7. (2019) "Adaptive QM/MM dynamics simulations of proton transfer through biological channels," 2019 Beijing Symposium of Electronic Structure and Dynamics of Complex Systems, Beijing, China
8. (2019) "Proton transport through by biological channels," Host: Prof. Shenggui He, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China.
9. (2018) "Proton transfer by adaptive QM/MM," Telluride Workshop: Proton Transfer in Biology, Telluride, CO
10. (2018) "Towards open-boundary QM/MM," Host: Prof. Daniel Crawford, Molecular Sciences Software Institute (MolSSI) & Virginia Tech, Blacksburg, VA.
11. (2018) "Computer simulations of membrane proteins," Host: Prof. Christopher Miller, Biology Department Seminar, University of Colorado Denver, Denver, CO.
12. (2016) "Adaptive-partitioning for dynamics simulations." 252nd American Chemical Society National Meeting, Philadelphia, PA.
13. (2016) "Adaptive multiscale modeling of proton transport." Telluride Workshop: Proton Transfer in Biology, Telluride, CO.
14. (2016) "Adaptive multiscale modeling of solvation and transport." Host: Prof. Rosa Bulo, University of Utrecht, Netherlands.
15. (2016) "Adaptive QM/MM scheme for simulations of ion solvation and transport." Host: Prof. Walter Thiel, Max-Planck Institute for Carbon Research, Mülheim an der Ruhr, Germany,
16. (2016) "Multiscale modeling of ion solvation and transport." Host: Prof. Vidar Jensen, University of Bergen, Bergen, Norway.
17. (2015) "Ion solvation by QM/MM: Flexible-boundary and adaptive-partitioning," Host: Prof. Lyudmila Slipchenko, Purdue University, West Lafayette, IN
18. (2015) "Simulations of membrane proteins," Host: Prof. Rui Zhao, University of Colorado Denver Anschutz Medical Campus, Denver, CO
19. (2015) "Unconventional QM/MM: Flexible-boundary and adaptive-partition," Host: Prof. Shenggui He, Institute of Chemistry, Chinese Academic of Sciences, Beijing, China
20. (2015) "Adaptive-partitioning QM/MM dynamics simulations of proton transfer," 249th ACS National Meeting, Denver, CO
21. (2014) "Chemical insights for biological phenomena by computer modeling and simulations," Host: Prof. Andrew Bonham, Seminar in the Chemistry Department, Metro State University of Denver. 
22. (2013) "Toward the open-boundary QM/MM dynamics simulations," DFT-based Multi-layer Methods workshop, Lorentz Center, University of Leiden, Leiden, the Netherlands. 
23. (2013) "Toward the next generation QM/MM: Partial charge transfer and adaptive partition," Host: Prof. Rex Skodje, Physical Chemistry Seminar in the Chemistry Department, University of Colorado at Boulder.
24. (2012) "Open-boundary QM/MM: Partial charge transfer and adaptive partition." Host: Prof. Daan Geerke, Seminar in the Department of Chemistry and Pharmaceutical Sciences, VU University Amsterdam, Amsterdam, the Netherlands.
25. (2012) "Multiscale and multilevel simulations of biological systems." Host: Prof. Ulrich Kleinekathoefer, Seminar in the Chemistry Department, Jacobs University Bremen, Germany.
26. (2012) "Beyond conventional QM/MM: Potential & dynamics." Host: Prof. Johannes Kaestner, Seminar in the Chemistry Department, University of Stuttgart, Germany.
27. (2012) "Unconventional QM/MM: Flexible boundary and adaptive partition." Host: Prof. Walter Thiel, Theoretical Chemistry Group Seminar, Max-Planck Institute for Carbon Research, Mülheim an der Ruhr, Germany.
28. (2012) "Multiscale and multilevel modeling and simulations in the condensed phase." Host: Prof. Vidar Jensen, Seminar in the Chemistry Department, University of Bergen, Norway.
29. (2012) "Multi-scale and multi-level modeling for condensed phase." Invited Leader of Discussion, Gordon Conference of Computational Chemistry 2012, Mountain Snow, VA.
30. (2012) "QM/MM: An efficient computational tool for studying enzymatic reactions," Host: Dr. Michael Crowley, Seminar at the National Renewable Energy Laboratory, Golden, CO.
31. (2011) "Molecular dynamics simulations of biomolecules by open-boundary QM/MM," Host: Dr. Bernard Brooks, Seminar at the Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, NIH, Bethesda, MD.
32. (2011) "Open-boundary QM/MM for enzyme simulations," Computational Enzymology: From Mechanistic Understanding to Inhibitor and Biocatalyst Design Symposium, 43rd IUPAC World Chemistry Congress, San Juan, PR.
33. (2011) "Multiscale simulations by open-boundary QM/MM," Symposium of New Frontier of Combined Quantum Mechanical Molecular Mechanical Methods: Theory and Applications in Chemistry and Biology, 42nd ACS Central Regional Meeting, Indianapolis, IN
34. (2011) "Multiscale simulations of large-size reactive systems by combining quantum mechanics and molecular mechanics," Host: Prof. Amber Kummel, Physical Chemistry Seminar, Colorado State University
35. (2010) "Testosterone hydroxylation by cytochrome P450 3A4," Host: Prof. Zexing Cao, Quantum Chemistry Seminar, Xiamen University, China
36. (2010) "Multiscale simulations of large-size reactive systems by combining quantum mechanics and molecular mechanics," Host: Prof. Jinlong Yang, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, China
37. (2010) "Multiscale simulations of large-size reactive systems by combining quantum mechanics and molecular mechanics," Host: Prof. Feng Shuang, Institute of Intelligent Machines, Chinese Academic of Sciences, Hefei, China
38. (2010) "Multiscale simulations of large-size reactive systems by combining quantum mechanics and molecular mechanics," Host: Prof. Shenggui He, Institute of Chemistry, Chinese Academic of Sciences, Beijing, China
39. (2009) "Flexible-boundary QM/MM: partial charge transfer between QM and MM subsystems," Host: Prof. Donald Truhlar, Computational Chemistry Group Seminar, University of Minnesota
40. (2008) "Flexible-boundary QM/MM: Adaptive partition and partial charge transfer between QM and MM subsystems," Host: Prof. Kenneth Merz, Jr., Quantum Theory Project, University of Florida
41. (2007) "Understand biochemical processes at the atomic level," Host: Prof. Rui Zhao, Program in Biomolecular Structure Seminar, School of Medicine, University of Colorado Denver. 
42. (2007) "Toward more realistic simulations of large-size reactive systems by combining quantum mechanics and molecular mechanics in new ways," Science Driven Petascale Computing and Capability Development, Pacific Northwest National Lab, Richland, WA
43. (2006) "An accurate and efficient computational tool for understanding enzymatic reactions," Host: Prof. Jan Mandel, Center for Computational Mathematics Seminar, Department of Mathematics, University of Colorado Denver
44. (2005) "QM/MM: What have we learned, where are we, and where do we go from here?" 10th Electronic Computational Chemistry Conference
45. (2001) "Overtone intensities of XH (X = C and Si) chromophores in some small molecules," Host: Prof. Michael Dolg, Department of Chemistry, Bonn University, Germany
46. (2000) "Overtone intensities of XH (X = C and Si) chromophores in some small molecules," Host: Prof. Walter Thiel, Max-Planck-Institute for Kohlenforschung, Mülheim an der Ruhr, Germany
47. (2000) "Overtone intensities of XH (X = C and Si) chromophores in some small molecules," Workshop on Reductions of the Rovibrational Hamiltonian, Oberwolfach, Germany
48. (2000) "Fourier transform intra-cavity laser absorption spectroscopy and vibrational overtone intensities," Host: Prof. Bernd Abel, Department of Physical Chemistry, Götingen University, Germany
49. (1999) "Fourier transform intra-cavity laser absorption spectroscopy and vibrational overtone intensities," Host: Prof. Li Li, Department of Chemistry, Tsinghua University, China