SDSC QC/MD seminar 2010

Seminar room 230E, SDSC

Fridays @ 11:00 AM – 12:00 PM

The SDSC QC/MD seminar takes place every other Friday at 11:00 AM in seminar room 230E of the San Diego Supercomputer Center. The seminar is hosted by the Walker Molecular Dynamics lab and the Langhoff group. It focuses on quantum chemistry and molecular dynamics and offers an informal setting to discuss recent research work, exchange ideas and foster new collaborations.

For questions please contact Andreas Goetz.

Seminar schedule

Date Speaker Title
May 28 Andreas W. Goetz
SDSC (Walker lab)
Calculation of nuclear spin-spin coupling constants using subsystem density functional theory
June 11 Juan Manuel Ortiz Sanchez
UCSD (McCammon lab)
Excited state intramolecular proton transfer reactions coupled with non adiabatic processes: Electronic structure and quantum dynamical approaches
June 25 Julio C. Arce
Dept. of Chem., Univ. del Valle, Cali, Colombia
Envelope molecular-orbital theory of extended systems: applications to organic quasi-linear nano-heterostructures
July 09 Yuhui Cheng
Reaction mechanism investigations in proteins and ribozymes: ab initio QM/MM approach applications
July 23 (cancelled due to 13th San Diego MedChem Symposium)
August 06 Phineus Markwick
UCSD (McCammon group)
Studies on irradiation-induced DNA damage using excited state constrained CP-MD and non-adiabatic ab initio MD
– Summer break –
September 10 Lou Noodleman
DFT/Electrostatics for Redox Energetics and Reaction Pathways in Iron Metalloenzymes
September 24 Ross Walker
Acceleration of AMBER Molecular Dynamics Simulations using NVIDIA GPUs: Performance Improvements, Validation and Lessons Learned
October 08
(330E @ 2PM)
Calvin W. Johnson
SDSU (Physics)
Add, multiply, divide, and conquer: factorization algorithms for large scale many-body problems
October 22 (cancelled)
November 05 Levi Pierce
UCSD (McCammon group)
Applications of Accelerated Ab Initio Car Parrinello MD
November 19 Romelia Salomon
SDSC (Walker MD lab)
Isotropic Periodic Sum (IPS) model to estimate long-range interaction
December 10 Phineus Markwick
UCSD (McCammon group)
Adaptive accelerated molecular dynamics reveals the molecular plasticity of P450cam
– Christmas break –

last change: 2010/12/02