For questions please contact Andreas Goetz.
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 UCSD (CTBP) |
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 TSRI |
DFT/Electrostatics for Redox Energetics and Reaction Pathways in Iron Metalloenzymes |
September 24 | Ross Walker SDSC |
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