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 | david.case@rutgers.edu Dept. of Chemistry & Chemical Biology | Rutgers University | skype: dacase 174 Frelinghuysen Road, Rm. 208b | cell: +1-609-751-8668 Piscataway, NJ 08854 USA | https://casegroup.rutgers.edu =====================================================================

My office is in 208b in the Proteomics building, between the CABM and EOHSI buildings. (Directions)

Recent software updates:

Amber Suite of biomolecular simulation codes. (Latest update is version 22, April, 2022)

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 22, April, 2022.

SHIFTS predicts nitrogen, carbon and proton chemical shifts in proteins, proton shifts in nucleic acids. (Latest update is version 5.6, February, 2021)

AFNMR automates use of quantum chemistry programs to obtain chemical shifts via a fragmentation procedure. (Latest update is version 1.6, September, 2022)

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 6.10, January, 2023)

Updated on April 10, 2023. Comments to david.case@rutgers.edu

	Recent software updates:
Amber	Suite of biomolecular simulation codes. (Latest update is version 22, April, 2022)
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 22, April, 2022.
SHIFTS	predicts nitrogen, carbon and proton chemical shifts in proteins, proton shifts in nucleic acids. (Latest update is version 5.6, February, 2021)
AFNMR	automates use of quantum chemistry programs to obtain chemical shifts via a fragmentation procedure. (Latest update is version 1.6, September, 2022)
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 6.10, January, 2023)