Hai Lin is giving an oral presentation at
the Quantum Theory Project Seminar at the
Flexible-boundary QM/MM: Adaptive partition and partial charge transfer
between the QM and MM subsystems
Thanks to Prof. Ken Merz for being the host.
Phani Morisetti is giving a poster
presentation at the UC-Denver’s 11th Annual Research Creative Activities
Symposium, Denver, CO, April 11, 2008
Computational simulations of metformin binding
to activated insulin receptor
This work is supported
by the UROP grant, where Phani is the student PI and Hai is the supervisor.
Congratulations! Dr. Yan Zhang’s paper has been publication by Journal of
Chemical Theory and Computations.
Flexible-boundary
quantum-mechanical/molecular-mechanical calculations: Partial charge transfer
between the quantum-mechanical and molecular-mechanical subsystems
Zhang, Y. and Lin, H.
Hai Lin is giving an oral presentation at
the Department of Biochemistry and Molecular Genetics, UCHSC, October 5, 2007
Understanding biochemical Processes at the atomic level
Thanks to Prof. Rui Zhao for being the host.
Phani Morisetti is giving a poster
presentation at the Rocky Mountain Regional Meeting, Denver, CO, August 29 –
September 1, 2007
Docking testosterone in the active site of cytochrome P450 3A4:
Simulations suggest protein conformational changes are critical to substrate
binding
This work is contributed by Kim, J.,
Morisetti, P., and Lin, H.
Dr. Yan Zhang
is giving a poster presentation at the Rocky Mountain Regional Meeting, Denver,
CO, August 29 – September 1, 2007
Hydrogen abstraction of testosterone by cytochrome P450 3A4: A
computational investigation
This work is
contributed by zhang, Y. and
Lin, H.
One of our papers was identified
as one of the most-accessed articles
April – June, 2007 by Journal of Chemical Theory and Computations as on Aug. 28, 2007.
http://pubs.acs.org/journals/jctcce/promo/most/most_accessed/index.html
20. Self-Consistent Polarization of the Boundary in the Redistributed
Charge and Dipole Scheme for Combined Quantum-Mechanical and
Molecular-Mechanical Calculations
Yan Zhang, Hai Lin, and Donald G. Truhlar
J. Chem. Theory Comput.;
2007; 3(4) pp 1378 - 1398; (Article) DOI: 10.1021/ct7000107
Hai Lin is giving an oral presentation at
the 234th ACS National Meeting at
Self-Consistent Polarization of the Boundary in the Redistributed Charge
and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical
Calculations
This work is contributed by Lin, H., zhang, Y., and Truhlar, D. G.
Congratulations! Dr. Yan Zhang’s paper has been accepted for publication
by Journal of Chemical Theory and Computations.
Self-consistent polarization of the
boundary in the redistributed charge and dipole scheme for combined quantum
mechanical and molecular mechanical calculations
Zhang, Y., Lin, H., and Truhlar, D.
Congratulations! Phani
Morisetti has been awarded a grant ($1150) from the Undergraduate Research
Opportunities Program (UROP)
For
his research titled: Computational
Simulations of Metformin Binding to Insulin Receptor Kinase
Jeff
Kim is going to give a seminar about his M. S. research.
Title:
Docking Simulation: Human cytochrome
P450 3A4 enzyme and testosterone
Time:
4:00 – 5:00 pm. Room: SI 308.
One
of our papers is listed by the Theoretical
Chemistry Accounts as No. 1 Most-Viewed Articles in the past 90 days as on Mar. 21, 2007:
(This is a follow-up of the news
released on Jan. 10, 2007)
1. QM/MM: what have we learned, where
are we, and where do we go from here?
Lin, H., Truhlar, D.
Published Print: February 2007
Hai Lin is giving an oral presentation at
the NWChem Meeting 2007,
http://www.emsl.pnl.gov/nwchemmeeting/schedule.shtm
This work is contributed by Lin, H. and
Truhlar, D. G.
One
of our papers is listed by the Theoretical
Chemistry Accounts as No. 4 Most-Viewed Articles in the past 90 days as on Jan. 9, 2007:
4. QM/MM: what have we learned, where
are we, and where do we go from here?
Lin, H., Truhlar, D.
Published online: 08 July 2006
QMMM version 1.3 is
ready for distribution: http://comp.chem.umn.edu/qmmm/
Improvements in
this version include:
(1) Implementation of the polarized-boundary treatments
for the redistributed charge and dipole schemes.
(2)
Implementation
of QM/MM cutoff.
(3)
Implementation
of partial optimization option for calls Gaussian03
as the electronic-structure program.
(4)
Implementation
of a low-storage BFGS optimization algorithm.
(5)
More flexible
definition of the charges (and multiplicities) for both QM and MM subsystems.
(6)
Bugs fixed.
One
of our papers is listed by the Journal of
Chemical Theory and Computation as No. 3 Most-Accessed
Articles:
July-September, 2006:
http://pubs.acs.org/journals
Dynamics
3. Multiconfiguration
Molecular Mechanics Based on Combined Quantum Mechanical and Molecular
Mechanical Calculations
Hai Lin, Yan Zhao, Oksana
Tishchenko, and Donald G. Truhlar
J. Chem. Theory Comput.;
2006; 2(5) pp 1237 - 1254; (Article); DOI: 10.1021/ct600171u
QMMM version 1.2 is
ready for distribution: http://comp.chem.umn.edu/qmmm/
Improvements in
this version include:
(1) Implementation of calls to gamess(-us) as the electronic-structure program.
(2)
Implementation
of calls to orca as the
electronic-structure program.
(3)
Implementation
of calls Gaussian03 versions d.01as
the electronic-structure program.
(4)
Bugs fixed.
Computational
Chemistry Seminars are given on 5/11 (Thursday) 5:30 - 8:30 pm, at
NC3010. Four talks are scheduled, each taking 40 minutes including
questions. You are very welcome to come and join us! The tentative titles and
the order of giving the talk are as follows:
(1) Stephen Moss: Computational analysis of complexes of hydroxyl and hydroperoxy radical with formaldehyde, acetaldehyde, and
acetone
(2) Kuntae Pak: Three reaction pathways of acetone + OH radical in atmosphere
(3) Jeffery
Kim: Docking Simulation: Human
cytochrome P450 3A4 enzyme and testosterone
(4) Bill
Peters: Computational studies on
possible secondary structure of the polypeptide of 4-amino-3-oxo-2-azabicyclo[2.2.2]octane-1-carboxylic acid
A
Cottrell College Science Award in the amount of $34,950 is funded by Research
Corporation to Dr. Hai Lin’s project entitled “Reaction mechanism and dynamics of cytochrome P2450 3A4 enzyme by
combined quantum mechanical/molecular mechanical computation.” Grant No:
CC6725
Hai Lin is giving an oral presentation at
the 231st ACS National Meeting, 2006,
This work is contributed by Lin, H., Zhao, Y.,
and Truhlar, D. G.
Hai Lin is giving an oral presentation at
the colloquium of Center for Computational Mathematics (CCM).
An accurate and efficient computational tool for
understanding enzymatic reactions
Thanks to Prof. Jan Mandel for being
the host.
Web
site is built for Computational Chemistry at CU-Denver.
|
Updated: April 19, 2007 |