K M Merz Jr
Overview
Explore the profile of K M Merz Jr including associated specialties, affiliations and a list of published articles.
Author names and details appear as published. Due to indexing inconsistencies, multiple individuals may share a name, and a single author may have variations. MedLuna displays this data as publicly available, without modification or verification
Snapshot
Snapshot
Articles
25
Citations
816
Followers
0
Related Specialties
Related Specialties
Top 10 Co-Authors
Top 10 Co-Authors
Published In
Published In
Affiliations
Affiliations
Soon will be listed here.
Recent Articles
1.
Yang Y, Pan L, Lightstone F, Merz Jr K
Methods Enzymol
. 2016 Aug;
577:1-29.
PMID: 27498632
The potential of mean force simulations, widely applied in Monte Carlo or molecular dynamics simulations, are useful tools to examine the free energy variation as a function of one or...
2.
Monard G, Bernal-Uruchurtu M, van der Vaart A, Merz Jr K, Ruiz-Lopez M
J Phys Chem A
. 2006 Jul;
109(15):3425-32.
PMID: 16833679
This work examines the ability of semiempirical methods to describe the structure of liquid water. Particularly, the standard AM1 and PM3 methods together with recently developed PM3-PIF and PM3-MAIS parametrizations...
3.
Dixon S, Merz Jr K
J Med Chem
. 2001 Nov;
44(23):3795-809.
PMID: 11689066
Drug discovery research is increasingly dedicated to biological screening on a massive scale, which seems to imply a basic rejection of many computer-assisted techniques originally designed to add rationality to...
4.
Diaz N, Suarez D, Merz Jr K
J Am Chem Soc
. 2001 Oct;
123(40):9867-79.
PMID: 11583551
Herein, we present results from MD simulations of the Michaelis complex formed between the B. cereus zinc-beta-lactamase enzyme and benzylpenicillin. The structural and dynamical effects induced by substrate-binding, the specific...
5.
Suarez D, Merz Jr K
J Am Chem Soc
. 2001 Aug;
123(31):7687-90.
PMID: 11480992
Herein we report the results of a HF/6-31+G** and B3LYP/6-31+G** computational investigation of the title reaction for the peptide bond synthesis catalyzed by a single adenine. This system constitutes a...
6.
Diaz N, Suarez D, Sordo T, Merz Jr K
J Am Chem Soc
. 2001 Aug;
123(31):7574-83.
PMID: 11480978
Herein, we present results of a computational study on benzylpenicillin attachment to Lys199 of human serum albumin via an aminolysis reaction. The internal geometry of the reactive part of the...
7.
Shim J, Wall M, Benkovic S, Diaz N, Suarez D, Merz Jr K
J Am Chem Soc
. 2001 Jul;
123(20):4687-96.
PMID: 11457277
The catalytic mechanism of 5-aminoimidazole-4-carboxamide ribonucleotide transformylase (AICAR Tfase) is evaluated with pH dependent kinetics, site-directed mutagenesis, and quantum chemical calculations. The chemistry step, represented by the burst rates, was...
8.
Suarez D, Merz Jr K
J Am Chem Soc
. 2001 Jul;
123(16):3759-70.
PMID: 11457108
Herein, we report molecular dynamics simulations of the mononuclear form of the Bacillus cereuszinc-beta-lactamase. We studied two different configurations which differ in the presence of a zinc-bound hydroxide or a...
9.
Gogonea V, Suarez D, van der Vaart A, Merz Jr K
Curr Opin Struct Biol
. 2001 Apr;
11(2):217-23.
PMID: 11297931
Algorithmic improvements of quantum mechanical methodologies have increased our ability to study the electronic structure of fragments of a biomolecule (e.g. an enzyme active site) or entire biomolecules. Three main...
10.
Diller D, Merz Jr K
Proteins
. 2001 Mar;
43(2):113-24.
PMID: 11276081
The prioritization of the screening of combinatorial libraries is an extremely important task for the rapid identification of tight binding ligands and ultimately pharmaceutical compounds. When structural information for the...