New CORAL (CORrelation And Logic) Software – CORALSEA

New CORAL (CORrelation And Logic) or CORALSEA is a freeware software developed together with Istituto di Ricerche Farmacologiche Mario Negri – Italy. It is a tool to build quantitative structure – property/activity relationships (QSPR/QSAR). The CORALSEA can be used on Windows XP and Windows 7 operative systems. The molecular structure must be represented by SMILES [...]

| Read further → January 26th, 2012 | Comments Off | Posted in highlights, news, software |

Symposium on Methods and Applications of Computational Chemistry

We invite you to participate in the third Symposium on Methods and Applications of Computational Chemistry (MACC-4) that will be held 28 June – 2 July 2011 in Lviv, Ukraine

All areas of computational chemistry as well as quantum chemistry will be covered. This year special focus will be put on molecular modeling of the systems of biological interest, intermolecular interactions, QSAR/QSPR and drug design.

| Read further → May 16th, 2011 | Comments Off | Posted in event, news |

11th Southern School on Computational Chemistry and Materials Science

We invite you to participate in the 11th Southern School on Computational Chemistry and Materials Science Conference organized together by the members of the NSF-EPSCOR Computational Chemistry Cluster, NSF-CREST Interdisciplinary Center for Nanotoxicity, the NSF-Partnership for Research and Education for Materials (NSF-PREM) and Jackson State University. The meeting will be held at the Students Center [...]

| Read further → January 26th, 2011 | Comments Off | Posted in event, news |

“In vitro toxicity of engineered nanomaterials: Material Characterization and Challenges”

Our very first seminar for the semester will be held on Friday, January 14th, 2011. A talk entitled “In vitro toxicity of engineered nanomaterials: Material Characterization and Challenges” will be delivered by Dr. Saber Hussain, a senior scientist at the Applied Biotechnology, Human Effectiveness Directorate, Air Force Research Laboratory, WPAFB, OH. This will be held [...]

| Read further → January 4th, 2011 | Comments Off | Posted in news |

Multiscale QM/MM Simulation Scheme for Biomolecular Systems

I am pleased to announce that for our second seminar of the semester, Dr. Pradip Biswas, the Interim Chair of the Department of Physics, and of the Computational Biophysics and Bioengineering Group, at Tougaloo College will be our speaker. He will deliver a talk on “Multiscale QM/MM Simulation Scheme for Biomolecular Systems.” This seminar will [...]

| Read further → September 21st, 2010 | Comments Off | Posted in news |