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Biopolymers|March 14, 2002
Ab initio conformational analysis of nucleic acid components: intrinsic energetic contributions to nucleic acid structure and dynamicsN Foloppe, L Nilsson, A D MacKerell
Biopolymers|January 5, 2002
Development and current status of the CHARMM force field for nucleic acidsA D MacKerell, N Banavali, N Foloppe
Journal of Biomolecular Structure & Dynamics|April 27, 1999
TIT for TAT: the properties of inosine and adenosine in TATA box DNAN Pastor, A D MacKerell, H Weinstein
The Biochemical Journal|February 25, 1990
Correlation of loss of activity of human aldehyde dehydrogenase with reaction of bromoacetophenone with glutamic acid-268 and cysteine-302 residues. Partial-sites reactivity of aldehyde dehydrogenaseD P Abriola, A D MacKerell, R Pietruszko
Biochemistry|September 9, 1986
Bromoacetophenone as an affinity reagent for human liver aldehyde dehydrogenaseA D MacKerell, R S MacWright, R Pietruszko
Alcoholism, Clinical and Experimental Research|June 1, 1986
Human aldehyde dehydrogenase: kinetic identification of the isozyme for which biogenic aldehydes and acetaldehyde competeA D MacKerell, E E Blatter, R Pietruszko
Journal of Chemical Information and Modeling|November 14, 2012
Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic chargesK Vanommeslaeghe, E Prabhu Raman, A D MacKerell
Journal of Molecular Biology|April 7, 1995
pH dependence of binding reactions from free energy simulations and macroscopic continuum electrostatic calculations: application to 2'GMP/3'GMP binding to ribonuclease T1 and implications for catalysisA D MacKerell, M S Sommer, M Karplus
FEBS Letters|January 1, 1985
Human mitochondrial aldehyde dehydrogenase inhibition by diethyldithiocarbamic acid methanethiol mixed disulfide: a derivative of disulfiramA D MacKerell, R C Vallari, R Pietruszko
Biochemistry|June 14, 1988
Molecular dynamics simulations of ribonuclease T1: analysis of the effect of solvent on the structure, fluctuations, and active site of the free enzymeA D MacKerell, L Nilsson, R Rigler, et al.
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