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Longer titles found: Molecular Modelling Toolkit (view)

searching for Molecular modelling 67 found (291 total)

TAAR8 (391 words) [view diff] exact match in snippet view article find links to article

amine-associated receptor that is known to be Gi/o-coupled. In humans, molecular modelling and docking experiments have shown that putrescine fits into the

Tinker (software) (953 words) [view diff] no match in snippet view article

Tinker, previously stylized as TINKER, is a suite of computer software applications for molecular dynamics simulation. The codes provide a complete and

FLUKA (874 words) [view diff] no match in snippet view article find links to article

FLUKA (an acronym for Fluktuierende Kaskade) is a fully integrated Monte Carlo simulation package for the interaction and transport of particles and nuclei

Garikapati Narahari Sastry (1,967 words) [view diff] case mismatch in snippet view article find links to article

development at large. Prior to joining as the Director, he headed the Molecular Modelling Division at the CSIR Indian Institute of Chemical Technology in Hyderabad

Clare McCabe (486 words) [view diff] exact match in snippet view article find links to article

for the Advancement of Science in 2019. Her research makes use of molecular modelling to understand the properties of biological systems, fluids and nanomaterials

Potential of mean force (679 words) [view diff] case mismatch in snippet view article find links to article

(2001-01-30). Molecular Modelling: Principles and Applications (2 ed.). Harlow: Prentice Hall. ISBN 9780582382107. A. R. Leach, Molecular Modelling: Principles

Viktorya Aviyente (69 words) [view diff] exact match in snippet view article find links to article

University. Her research interests include computational chemistry and molecular modelling. Aviyente completed a B.S. (1973), M.S. (1977), and Ph.D. (1983)

Batroxobin (2,033 words) [view diff] exact match in snippet view article find links to article

were identified and the structure was elucidated further. A later molecular modelling study from 1998 used the homology between glandular kallikrein from

Doctor of Engineering (3,047 words) [view diff] case mismatch in snippet view article find links to article

University) Micro & Nano-Materials and Technologies (University of Surrey) Molecular Modelling and Materials Science (University College London) Nuclear Engineering

List of open-source bioinformatics software (158 words) [view diff] exact match in snippet view article find links to article

Foundation, myGrid Ascalaph Designer Computer program for general purpose molecular modelling for molecular design and simulations. Windows GPLv2 Agile Molecule

András Perczel (716 words) [view diff] exact match in snippet view article find links to article

biomolecules, peptides and proteinsby CD-, NMR spectroscopy and molecular modelling. His major researches include synthesis of peptides, foldamers and

Constraint (mechanics) (130 words) [view diff] case mismatch in snippet view article

a virtual displacement vanishes. Leach, Dr Andrew (2001-01-30). Molecular Modelling: Principles and Applications (2nd ed.). Harlow: Prentice Hall. pp

Cadaverine (732 words) [view diff] exact match in snippet view article find links to article

identified as a high-affinity receptor for cadaverine. In humans, molecular modelling and docking experiments have shown that cadaverine fits into the

Legume lectin (415 words) [view diff] exact match in snippet view article find links to article

"The monosaccharide binding site of lentil lectin: an X-ray and molecular modelling study". Glycoconj. J. 11 (6): 507–17. doi:10.1007/bf00731301. PMID 7696853

Valerie Daggett (388 words) [view diff] exact match in snippet view article find links to article

folding Scientific career Institutions Stanford University Thesis Molecular modelling of peptides and proteins (1990) Doctoral advisor Irwin Kuntz, Peter

Reversible reference system propagation algorithm (60 words) [view diff] exact match in snippet view article find links to article

\Gamma (t)=e^{iLt}\Gamma (t=0)\,} where the L is the Liouville operator. AR Leach. Molecular modelling: principles and applications 1998, p. 363 v t e

International Centre for Theoretical Physics (853 words) [view diff] exact match in snippet view article find links to article

ESPRESSO foundation, for work in quantum mechanical materials or molecular modelling, performed by a young scientist working in a developing country.

Sterol 14-demethylase (1,517 words) [view diff] exact match in snippet view article find links to article

HJ, Togawa RC, Lucas JA, Fraaije BA, Kelly DE, Kelly SL (2011). "Molecular modelling of the emergence of azole resistance in Mycosphaerella graminicola"

Solvation (2,357 words) [view diff] exact match in snippet view article find links to article

doi:10.1021/jp302478a. PMID 22594454. Leach, Andrew R. (2001). Molecular modelling : principles and applications (2nd ed.). Harlow, England: Prentice

CYP1B1 (1,185 words) [view diff] exact match in snippet view article find links to article

PMC 1734351. PMID 10227395. Lewis DF, Lake BG, George SG, et al. (2000). "Molecular modelling of CYP1 family enzymes CYP1A1, CYP1A2, CYP1A6 and CYP1B1 based on

Ovality (298 words) [view diff] exact match in snippet view article find links to article

Concentricity error Roundness (object) Leach, Andrew R. (2001). Molecular modelling: principles and applications. Englewood Cliffs, N.J: Prentice Hall

IL2RB (1,698 words) [view diff] exact match in snippet view article find links to article

(1994). "The interleukin-2 and interleukin-4 receptors studied by molecular modelling". Structure. 2 (9): 839–51. doi:10.1016/S0969-2126(94)00085-9. PMID 7529123

Nanoelectrochemistry (938 words) [view diff] exact match in snippet view article find links to article

theories and the dynamic double electric layer. In the field of molecular modelling, accurate models could predict the behaviour of the system as reactants

Perforin-1 (1,977 words) [view diff] exact match in snippet view article find links to article

Peitsch MC, Amiguet P, Guy R, et al. (1990). "Localization and molecular modelling of the membrane-inserted domain of the ninth component of human complement

Aldolase B (2,209 words) [view diff] exact match in snippet view article find links to article

Santamaria R, Esposito G, Vitagliano L, et al. (2001). "Functional and molecular modelling studies of two hereditary fructose intolerance-causing mutations

SR-144,528 (591 words) [view diff] exact match in snippet view article find links to article

Rinaldi-Carmona M, Barth F, et al. (July 2000). "Mutational analysis and molecular modelling of the antagonist SR 144528 binding site on the human cannabinoid

Peanut agglutinin (433 words) [view diff] exact match in snippet view article find links to article

"The monosaccharide binding site of lentil lectin: an X-ray and molecular modelling study". Glycoconj. J. 11 (6): 507–17. doi:10.1007/bf00731301. PMID 7696853

CADASIL (1,908 words) [view diff] exact match in snippet view article find links to article

2014). "A series of Notch3 mutations in CADASIL; insights from 3D molecular modelling and evolutionary analyses". Journal of Molecular Biochemistry. 3

List of oncogenic bacteria (590 words) [view diff] exact match in snippet view article find links to article

Claudia; Daddi, Alice Anna; Boccellato, Francesco (2021-03-01). "Molecular modelling of the gastric barrier response, from infection to carcinogenesis"

Nora de Leeuw (1,167 words) [view diff] exact match in snippet view article find links to article

London, De Leeuw directed the Centre for Doctoral Training (CDT) in molecular modelling & materials science. She is also a member of the EPSRC programme

Molecular biophysics (2,450 words) [view diff] exact match in snippet view article find links to article

part of developing emerging technologies for the field of biology. Molecular modelling encompasses all methods, theoretical and computational, used to model

Common gamma chain (2,194 words) [view diff] exact match in snippet view article find links to article

(1995). "The interleukin-2 and interleukin-4 receptors studied by molecular modelling". Structure. 2 (9): 839–51. doi:10.1016/S0969-2126(94)00085-9. PMID 7529123

Polyphthalamide (1,225 words) [view diff] exact match in snippet view article find links to article

5336 -15a Cousin, Thibault; Galy, Jocelyne; Dupuy, Jérôme (2012). "Molecular modelling of polyphthalamides thermal properties: Comparison between modelling

Modelling biological systems (2,156 words) [view diff] exact match in snippet view article find links to article

Biological data visualization Biosimulation Gillespie algorithm Molecular modelling software Stochastic simulation Sometimes called theoretical biology

Ion-mobility spectrometry–mass spectrometry (2,434 words) [view diff] exact match in snippet view article find links to article

and comparison with CCS of standard samples or CCS calculated from molecular modelling. The signal-to-noise ratio is obviously improved because the noise

Melbourne Bioinformatics (663 words) [view diff] exact match in snippet view article find links to article

development and training was provided in computational biology, molecular modelling and bioinformatics. At its peak, the VLSCI's Peak Computing Facility

Conophylline (673 words) [view diff] exact match in snippet view article find links to article

Tabernaemontana divaricata as potent pancreatic lipase inhibitors: Molecular modelling studies and experimental validation". Medicinal Chemistry Research

Ab initio quantum chemistry methods (2,538 words) [view diff] case mismatch in snippet view article find links to article

455–544. ISBN 978-0-205-12770-2. Leach, Dr Andrew (January 30, 2001). Molecular Modelling: Principles and Applications (2 ed.). Harlow: Prentice Hall. ISBN 9780582382107

Bone sialoprotein (2,049 words) [view diff] exact match in snippet view article find links to article

A 3D model of human bone sialoprotein has been developed using molecular modelling techniques, as shown in the picture above. The model suggests that

Carcinogenic bacteria (2,641 words) [view diff] exact match in snippet view article find links to article

PMID 19721714. Traulsen J, Zagami C, Daddi AA, Boccellato F (2021-03-01). "Molecular modelling of the gastric barrier response, from infection to carcinogenesis"

Møller–Plesset perturbation theory (2,899 words) [view diff] case mismatch in snippet view article find links to article

Inc. pp. 267–271. ISBN 978-0-9636769-4-8. Leach, Andrew R. (1996). Molecular Modelling. Harlow: Longman. pp. 83–85. ISBN 978-0-582-23933-3. Levine, Ira

Calciseptine (3,188 words) [view diff] exact match in snippet view article find links to article

5 (5): 265–268. PMID 1450521. Schleifer, K. (1997). "Comparative molecular modelling study of the calcium channel blockers nifedipine and black mamba

Norrin (843 words) [view diff] exact match in snippet view article find links to article

1727. PMID 8268931. Meitinger T, Meindl A, Bork P, et al. (1994). "Molecular modelling of the Norrie disease protein predicts a cystine knot growth factor

Carmen Domene (557 words) [view diff] exact match in snippet view article find links to article

she moved to the University of Bath. Her research makes use of molecular modelling to better understand biological materials and processes. She uses

Bernd Michael Rode (2,305 words) [view diff] exact match in snippet view article find links to article

studies of molecule and super molecule systems of ion solvation and molecular modelling of biomolecules and medicaments. In 2014 he was appointed Honorary

Mulliken population analysis (840 words) [view diff] exact match in snippet view article find links to article

Organic Molecules, Elsevier, Amsterdam, 1976. Leach, Andrew R. (2001). Molecular modelling: principles and applications. Englewood Cliffs, N.J: Prentice Hall

Viness Pillay (423 words) [view diff] exact match in snippet view article find links to article

and novel wound healing technologies. He also came up with his own molecular modelling paradigms called PEiGOR Theory - Pillay's Electro-influenced Geometrical

STO-nG basis sets (885 words) [view diff] case mismatch in snippet view article find links to article

Liquids, Alan Hinchliffe, John Wiley & Sons, Ltd., 1999. pg 294. Molecular Modelling, Andrew R. Leach, Longman, 1996. pg 68 – 73. Stewart, Robert F. (1

Norrie disease (3,739 words) [view diff] exact match in snippet view article find links to article

Bork P, Rost B, Sander C, Haasemann M, Murken J (December 1993). "Molecular modelling of the Norrie disease protein predicts a cystine knot growth factor

Factor H (3,691 words) [view diff] exact match in snippet view article find links to article

neutron scattering, analytical ultracentrifugation and constrained molecular modelling". Journal of Molecular Biology. 309 (5): 1117–1138. doi:10.1006/jmbi

GIR1 branching ribozyme (1,241 words) [view diff] exact match in snippet view article find links to article

Einvik C, Johansen SD, Westhof E, Masquida B (February 2008). "Molecular modelling of the GIR1 branching ribozyme gives new insight into evolution of

Periodic boundary conditions (2,539 words) [view diff] exact match in snippet view article find links to article

Concept in molecular modelling

Asymmetric induction (3,695 words) [view diff] exact match in snippet view article find links to article

route to the sesquiterpene eucannabinolide proceeded as predicted by molecular modelling calculations that accounted for the lowest energy macrocycle conformation

Heparin (7,850 words) [view diff] no match in snippet view article find links to article

Mulloy B, Forster MJ, Jones C, Davies DB (August 1993). "N.m.r. and molecular-modelling studies of the solution conformation of heparin". The Biochemical

Quantitative structure–activity relationship (4,394 words) [view diff] exact match in snippet view article find links to article

1080/07391102.2013.849618. PMID 24266725. S2CID 45364247. Leach AR (2001). Molecular modelling: principles and applications. Englewood Cliffs, N.J: Prentice Hall

Ferrocene (5,401 words) [view diff] exact match in snippet view article find links to article

et al. (November 2003). "Synthesis, biochemical properties and molecular modelling studies of organometallic specific estrogen receptor modulators (SERMs)

Krystle McLaughlin (607 words) [view diff] exact match in snippet view article find links to article

interpret crystallography. She uses lysozyme to teach students about molecular modelling and crystallisation. She has campaigned for a Synchrotron light source

Discovery and development of ACE inhibitors (3,409 words) [view diff] exact match in snippet view article find links to article

inhibitors of angiotensin I-converting enzyme (ACE): inhibition and molecular modelling", Biological Chemistry, 387 (4): 461–466, doi:10.1515/BC.2006.061

Basis set (chemistry) (4,967 words) [view diff] case mismatch in snippet view article

Sons. pp. 150–176. ISBN 978-0471980858. Leach, Andrew R. (1996). Molecular Modelling: Principles and Applications. Singapore: Longman. pp. 68–77. ISBN 978-0-582-23933-3

Microsomal epoxide hydrolase (2,780 words) [view diff] exact match in snippet view article find links to article

PMC 1219933. PMID 9854022. Lewis DF, Lake BG, Bird MG (June 2005). "Molecular modelling of human microsomal epoxide hydrolase (EH) by homology with a fungal

Zymoseptoria tritici (2,924 words) [view diff] case mismatch in snippet view article find links to article

Parker J. E., Cools H. J., Togawa R. C., Lucas J. A., et al. (2011). "Molecular Modelling of the Emergence of Azole Resistance in Mycosphaerella graminicola"

UP Diliman Department of Chemical Engineering (364 words) [view diff] case mismatch in snippet view article find links to article

Inorganic Synthesis Laboratory Laboratory of Electrochemical Engineering Molecular Modelling Laboratory Nanotechnology Research Laboratory Process Systems Engineering

Dimitris Drikakis (2,604 words) [view diff] exact match in snippet view article find links to article

to understanding solid-fluid interfaces. Multiscale continuum and molecular modelling: He has developed coupling methods comprising molecular and continuum

Peter Coveney (2,771 words) [view diff] exact match in snippet view article find links to article

compounds which inhibit the crystallisation of the mineral ettringite by molecular modelling. From 2006, Coveney moved away from studying oilfield fluids to investigate

Infectious causes of cancer (5,214 words) [view diff] exact match in snippet view article find links to article

S2CID 22361105. Traulsen J, Zagami C, Daddi AA, Boccellato F (2021-03-01). "Molecular modelling of the gastric barrier response, from infection to carcinogenesis"

4-Bromophenylacetic acid (472 words) [view diff] exact match in snippet view article find links to article

derived hydrazones on alkaline phosphatase inhibition: synthesis and molecular modelling studies". RSC Advances. 5 (110): 90806–90818. Bibcode:2015RSCAd.

Niall J. English (924 words) [view diff] case mismatch in snippet view article find links to article

Chemical Engineering Science. 2013 Danckwerts Special Issue on Molecular Modelling in Chemical Engineering. 121: 133–156. Bibcode:2015ChEnS.121..133E