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 | dacase1@gmail.com Dept. of Chemistry & Chemical Biology | Rutgers University | skype: dacase PO Box 937 | cell: +1-609-751-8668 Aroyo Seco, NM 87514 USA | https://casegroup.rutgers.edu =====================================================================

I retired from full-time service at Rutgers in July of 2023, and now live in New Mexico. I am still active as an Amber developer, and in collaborative research in NMR and crystallography. See links at the left for information on software and publications.

Recent software updates:

Amber Suite of biomolecular simulation codes. (Latest update is version 24, April, 2024)

AmberTools Suite of additional (open-source) biomolecular simulation codes. (Latest update is version 24, April, 2024)

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). Now on github.com, latest update is from November, 2023.

SHIFTS predicts nitrogen, carbon and proton chemical shifts in proteins, proton shifts in nucleic acids. (Latest update is version 5.6, November, 2023)

AFNMR automates use of quantum chemistry programs to obtain chemical shifts via a fragmentation procedure. (Latest update is version 1.7.0, October, 2024)

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 6.12, September, 2024)

Updated on October 3, 2024. Comments to david.case@rutgers.edu

	Recent software updates:
Amber	Suite of biomolecular simulation codes. (Latest update is version 24, April, 2024)
AmberTools	Suite of additional (open-source) biomolecular simulation codes. (Latest update is version 24, April, 2024)
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). Now on github.com, latest update is from November, 2023.
SHIFTS	predicts nitrogen, carbon and proton chemical shifts in proteins, proton shifts in nucleic acids. (Latest update is version 5.6, November, 2023)
AFNMR	automates use of quantum chemistry programs to obtain chemical shifts via a fragmentation procedure. (Latest update is version 1.7.0, October, 2024)
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 6.12, September, 2024)