Biomedical Engineering Reference
In-Depth Information
MM
Molecular mechanics
MMA
Methylmethacrylate
MMFF94
A tool for conformational searching of highly flexible
molecules
MOE
Molecular Operating Environment is a software system
designed for computational chemistry
Monte Carlo
An algorithm which computes based on repeated random
sampling to arrive at results
MOPAC AM1
AM1 is used in the electronic part of the calculation to
obtain molecular orbitals, the heat of formation and its
derivative with respect to molecular geometry. MOPAC
calculates the vibrational spectra, thermodynamic
quantities, isotopic substitution effects and force constants
for molecules, radicals, ions, and polymers
NAM
A scalable molecular dynamics code that can be run on the
Beowulf parallel PC cluster for molecular dynamics
simulations on selected molecular systems
NIP
Non-imprinted polymer
NVT-MD
Molecular dynamics performed under constant number of
atom, volume, and temperature ensemble
OPA
o
-Phthalic dialdehyde
OscailX
Molecular modeling software, National University of
Ireland (
http://www.ucg.ie/cryst/software.htm
)
OTA
Ochratoxin A
PCFF
Polymer consistent force field
PCM
Polarizable continuum model
PCModel
Structure building, manipulation, and display program
which uses molecular mechanics and semiempirical quan-
tum mechanics to optimize geometry. Available on PC
(DOS and Windows), Macintosh, SGI, Sun and IBM/RS
computers
(
Kevin Gilbert, Serena Software
)
PenG
Penicillin G
p
K
a
Ionization constant
PRO-LIGAND
Fragment-based search
Q
m
Mean absolute atomic charge
QM
Quantum mechanics
RECON
An algorithm for the rapid reconstruction of molecular
charge densities and charge density-based electronic
properties of molecules, using atomic charge density
fragments precomputed from ab initio wave functions.
The method is based on Bader's quantum theory of atoms
in molecules
RESP
Atomic partial charge assignment protocol
SDIM
Sulfadimethoxine
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