Research graph
References from Theoretical Study of Intermolecular Interactions between Critical Residues of Membrane Protein MraYAA and Promising Antibiotic Muraymycin D2. Local targets link to admitted publications; unresolved targets remain external evidence.
mraY Is an Essential Gene for Cell Growth in Escherichia coli
10.1128/.180.23.6429-6432.1998 · 1998 · External reference
Evidence for an initial acceptor of UDP-NAc-muramyl-pentapeptide in the synthesis of bacterial mucopeptide
10.1016/0006-291x(65)90873-9 · 1965 · External reference
Lipid-phosphoacetylmuramyl-pentapeptide and Lipid-phosphodisaccharide-pentapeptide: Presumed Membrane Transport Intermediates in Cell Wall Synthesis
10.1073/pnas.53.4.881 · 1965 · External reference
A family of UDP-GIcNAc/MurNAc: polyisoprenol-P GlcNAc/MurNAc- 1-P transferases
10.1093/glycob/4.6.768 · 1994 · External reference
MraY-antibiotic complex reveals details of tunicamycin mode of action
10.1038/nchembio.2270 · 2017 · External reference
Structural insights into inhibition of lipid i production in bacterial cell wall synthesis
10.1038/nature17636 · 2016 · External reference
Muraymycin nucleoside-peptide antibiotics: uridine-derived natural products as lead structures for the development of novel antibacterial agents
10.3762/bjoc.12.77 · 2016 · External reference
Mechanistic analysis of muraymycin analogues: a guide to the design of MraY inhibitors
10.1021/jm200906r · 2011 · External reference
Self-Resistance during Muraymycin Biosynthesis: a Complementary Nucleotidyltransferase and Phosphotransferase with Identical Modification Sites and Distinct Temporal Order
10.1128/aac.00193-18 · 2018 · External reference
Mathematical modeling and physical reality in noncovalent interactions
10.1007/s00894-015-2585-5 · 2015 · External reference
A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions
10.1039/c8cp06786d · 2018 · External reference
An Overview of Strengths and Directionalities of Noncovalent Interactions: σ-Holes and π-Holes
10.3390/cryst9030165 · 2019 · External reference
10.1142/p477
10.1142/p477 · 2006 · External reference
Characterization of Dimeric Interactions within Protrusion-Domain Interfaces of Parallel and X-Shaped Conformations of Macrobrachium rosenbergii Nodavirus: A Theoretical Study Using the DFT Method along with QTAIM and NBO Analyses
10.1021/acsomega.9b03697 · 2020 · External reference
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
10.1007/s00214-007-0310-x · 2008 · External reference
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
10.1021/ct0502763 · 2006 · External reference
Density functional approximations for charge transfer excitations with intermediate spatial overlap
10.1039/c0cp00549e · 2010 · External reference
10.1093/oso/9780198551683.001.0001
10.1093/oso/9780198551683.001.0001 · 1990 · External reference
Properties of atoms in molecules: electrophilic aromatic substitution
10.1021/j100345a020 · 1989 · External reference
A theoretical study on the characteristics of the intermolecular interactions in the active site of human androsterone sulphotransferase: DFT calculations of NQR and NMR parameters and QTAIM analysis
10.1016/j.jmgm.2016.06.002 · 2016 · External reference
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
10.1021/cr00088a005 · 1988 · External reference
10.1002/9781118229101
10.1002/9781118229101 · 2012 · External reference
Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor
10.1016/j.cplett.2017.01.047 · 2017 · External reference
DFT, QTAIM, and NBO studies on the trimeric interactions in the protrusion domain of a piscine betanodavirus
10.1016/j.jmgm.2017.09.020 · 2017 · External reference
Matthews coefficient probabilities: Improved estimates for unit cell contents of proteins, DNA, and protein-nucleic acid complex crystals
10.1110/ps.0350503 · 2003 · External reference
Solvent content of protein crystals
10.1016/0022-2836(68)90205-2 · 1968 · External reference
X-ray crystallographic studies of proteins
10.1146/annurev.pc.27.100176.002425 · 1976 · External reference
VMD: visual molecular dynamics
10.1016/0263-7855(96)00018-5 · 1996 · External reference
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
10.1063/1.481505 · 2000 · External reference
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles
10.1021/ct300400x · 2012 · External reference
NAMD2: Greater Scalability for Parallel Molecular Dynamics
10.1006/jcph.1999.6201 · 1999 · External reference
Scalable molecular dynamics with NAMD
10.1002/jcc.20289 · 2005 · External reference
What Is the Covalency of Hydrogen Bonding?
10.1021/cr800346f · 2011 · External reference
Unresolved reference
2006 · External reference
Electronic basis of improper hydrogen bonding: A subtle balance of hyperconjugation and rehybridization
10.1021/ja034656e · 2003 · External reference
Unresolved reference
External reference
AIM2000-a program to analyze and visualize atoms in molecules
10.1002/1096-987x(20010415)22:5<545::aid-jcc1027>3.0.co;2-y · 2001 · External reference
Characterization of C-H···O Hydrogen Bonds on the Basis of the Charge Density
10.1021/j100024a016 · 1995 · External reference
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
10.1016/s0009-2614(98)00036-0 · 1998 · External reference
About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions
10.1016/s0009-2614(01)00178-6 · 2001 · External reference
Chemical logic of MraY inhibition by antibacterial nucleoside natural products
10.1038/s41467-019-10957-9 · 2019 · External reference
Behavior of Ylides Containing N, O, and C Atoms as hydrogen bond acceptors
10.1021/ja0017864 · 2000 · External reference
