Welcome to the Case group home page!
This page is designed to provide a starting point for information about work in computational chemistry taking place in Dave Case's group. We work on computational aspects of biomolecular NMR, on electrostatic interactions in proteins and nucleic acids, and on electronic structure aspects of metalloenzymes.
==================================================================== David A. Case | email@example.com Dept. of Chemistry & Chemical Biology | Rutgers University | office: +1-848-445-5885 174 Frelinghuysen Road, Rm. 208b | cell: +1-609-751-8668 Piscataway, NJ 08854 USA | http://casegroup.rutgers.edu ====================================================================
My office is in 208b in the Proteomics building, between the CABM and EOHSI
|Recent software updates:|
|Amber||Suite of biomolecular simulation codes. (Latest update is version 18, April, 2018)|
|RNAMotif||sequence analysis code, for finding structural motifs in nucleic acid sequences. (Latest update is version 3.1.1, May, 2015)|
|NAB||(Nucleic Acid Builder) provides a programming environment for geometric and force-field manipulations of nucleic acids (and proteins as well). NAB is now a part of AmberTools; latest update is version 18, April, 2018.|
|SHIFTS||predicts nitrogen, carbon and proton chemical shifts in proteins, proton shifts in nucleic acids, and automates use of quantum chemistry programs to obtain chemical shifts via a fragmentation procedure. (Latest update is version 5.5, June, 2018) [Note: this program still works, but is not longer being maintained; see the afnmr program below for the current code for quantum fragmentation.]||AFNMR||automates use of quantum chemistry programs to obtain chemical shifts via a fragmentation procedure. (Latest update is version 1.2, February, 2020)|
|UCSF DOCK||Finds good binding positions for small molecules in protein or nucleic acid receptors; includes a variety of scoring protocols, including those using the Amber/GB solvation model. (Latest update is version 6.9, November, 2018)|