Pregled po CROSBI profilu: David Matthew Smith (CROSBI Profil: 26953, MBZ: 260506)

101.

Čondić-Jurkić, Karmen; Zipse, Hendrik; Smith, David M.

A Comparison of Reactivity of Natural Substrate Pyruvate and of the Inhibitor Oxamate in Pyuvate Formate-Lyase // WATOC 2008 Abstracts (Poster Session 3)
Sydney, 2008. (poster, sažetak, znanstveni)

102.

Kovačević, Borislav; Barić, Danijela; Sandala, Greg M.; Radom, Leo; Smith, David M.

Computational Investigations of Enzyme Mechanisms: An Application to the Dehydration of 1, 2-Diols // International Conference including Biophysics Summer School From Solid State to BioPhysics IV
Cavtat, Hrvatska, 2008. (pozvano predavanje, sažetak, znanstveni)

103.

Kovačević, Borislav; Barić, Danijela; Sandala, Greg M.; Radom, Leo; Smith, David M.

Computational Investigation of Enzyme Mechanisms: An Application to the B12-Independent Glycerol Dehydratase // Trends in Enzymology "Perspectives en Enzymologie" / Miller, Susan ; Badet, Bernard (ur.).
Saint-Malo, Francuska, 2008. (pozvano predavanje, sažetak, znanstveni)

www.tine2008.com

104.

Sandala, Gregory M.; Smith, David; Radom, Leo

The Carbon-Skeleton Rearrangement in Tropane Alkaloid Biosynthesis // Journal of the American Chemical Society, 130 (2008), 32; 10684-10690 doi:10.1021/ja801869a (međunarodna recenzija, članak, znanstveni)

doi

105.

Wood, Geoffrey P. F.; Gordon, Mark S.; Radom, Leo; Smith, David M.

The Nature of Glycine and its alpha-Carbon Radical in Aqueous Solution: A Theoretical Investigation // Journal of chemical theory and computation, 4 (2008), 10; 1788-1794 doi:10.1021/ct8002942 (međunarodna recenzija, članak, znanstveni)

doi pubs.acs.org doi.org

106.

Čondić-Jurkić, Karmen; Perchyonok, V. Tamara; Zipse, Hendrik; Smith, David M.

On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase // Journal of computational chemistry, 29 (2008), 14; 2425-2433 doi:10.1002/jcc.20984 (međunarodna recenzija, članak, znanstveni)

doi onlinelibrary.wiley.com doi.org

107.

The 2nd Opatija Meeting on Computational Solutions in Life Sciences : book of abstracts / Babić, Darko ; Došlić, Nadja ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.). Zagreb: Institute of Computational Life Sciences (ICLS), 2007 (zbornik)

108.

Čondić-Jurkić, Karmen; Zipse, Hendrik; Smith, David M.

A Computational Study of Substrate Mechanism of Pyruvate-Formate Lyase // Book of Abstracts, The 2nd Opatija Meeting on Computational Solutions in Life Sciences / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.).
Zagreb: Center for Computational Solutions in the Life Sciences, 2007. (poster, sažetak, znanstveni)

109.

Čondić-Jurkić, Karmen; Zipse, Hendrik; Smith, David M.

A Computational Study of Substrate Mechanism of Pyruvate-Formate Lyase // Density Functional Theory in Physics and Chemistry (DFT 07)
Amsterdam: Stichting HRSMC Congresorganisatie, 2007. (poster, sažetak, znanstveni)

110.

Golding, Bernard T.; Buckel, Wolfgang; Smith, David M.

Experimental and theoretical models for the reaction pathways of radical enzymes // The 2nd Opatija Meeting on Computational Solutions in the Life Sciences, Book of Abstracts / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.).
Zagreb, 2007. (pozvano predavanje, sažetak, znanstveni)

111.

Nakata, Kazuhide; Smith, David M.; Zipse, Hendrik

Radical-induced acidity enhancements // The 2nd Opatija Meeting on Computational Solutions in the Life Sciences, Book of Abstracts / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.).
Zagreb, 2007. (pozvano predavanje, sažetak, znanstveni)

112.

Smith, David M.

The Integrated Molecular Orbital Approach to Accurate Calculations of Large Molecular Systems // Mathematical Methods in Chemistry 2007, MMC 2007, Program and Book of Abstracts
Split, Hrvatska, 2007. (pozvano predavanje, sažetak, znanstveni)

113.

Smith, David M.

Theoretical Studies of Coenzyme B12-Dependent Reactions: Recent Developments // The 1st Split Meeting on Development and Applications of Novel Methods and Models in Computational Biophysics and Structural Bioinformatics
Split, Hrvatska, 2007. (pozvano predavanje, sažetak, znanstveni)

114.

Smith, David M.

Theoretical Studies of Coenzyme B12-Dependent Reactions: What Can Small Models Tell Us? // The 2007 Gordon Research Conference on Vitamin B12 and Corphins
Biddeford (ME), Sjedinjene Američke Države, 2007. (pozvano predavanje, sažetak, znanstveni)

115.

Kouskoulli, M. A.; Smith, David M.; Nicolaides, A. V.

Estimating the pi-bond energies and the stabilities of oxy-substituted carbocations // Journal of Molecular Structure - Theochem, 811 (2007), 1-3; 355-359 (međunarodna recenzija, članak, znanstveni)

116.

Sandala, Gregory M.; Smith, David M.; Marsh E. Neil G.; Radom, Leo

Toward an Improved Understanding of the Glutamate Mutase System // Journal of the American Chemical Society, 129 (2007), 6; 1623-1633 (međunarodna recenzija, članak, znanstveni)

117.

Čondić-Jurkić, Karmen

Računalna studija mehanizma piruvat-formijat-liaze, 2006., diplomski rad, Prirodoslovno-matematički fakultet (Kemijski odsjek), Zagreb

118.

Sandala, Gregory M.; Smith, David M.; Radom, Leo

In Search of Radical Intermediates in the Reactions Catalyzed by Lysine 2, 3-Aminomutase and Lysine 5, 6-Aminomutase // Journal of the American Chemical Society, 128 (2006), 16004-16005 (međunarodna recenzija, članak, znanstveni)

119.

Smith, David M.

Specific Interactions between Sense and Complementary Peptides : What Can Molecular Dynamics Tell Us? // Abstracts of the 5th International DU NMR Course and Conference
Zagreb: Ruđer Bošković Intstitute, 2006. (pozvano predavanje, sažetak, znanstveni)

120.

Babić, Darko; Ćurić, Manda; Smith, David M.

DFT Study of Cyclopalladation Mechanism of Benzylamines // XXII International Conferenceon Organometallic Chemistry : Actas del Congreso
Zaragoza, 2006. (poster, sažetak, znanstveni)

121.

Smith, David M.

The Integrated Molecular Orbital Approach to Accurate Calculations of Large Molecular Systems // From Solid State to Biophysics III
Dubrovnik, Hrvatska; Cavtat, Hrvatska, 2006. str. 1-1 (pozvano predavanje, sažetak, znanstveni)

122.

Sandala, Greg M.; Smith, David M.; Coote, Michelle L.; Golding, Bernard T. Radom, Leo.

Insight into the Hydrogen Abstraction Reactions of Diol Dehydratase: Relevance to the Catalytic Mechanism and Suicide Inactivation. // Journal of the American Chemical Society, 128 (2006), 3433-3444 (međunarodna recenzija, članak, znanstveni)

123.

Miller, Daniel J.; Smith, David M.; Chan, Bun C.; Radom, Leo

Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures // Molecular Physics, 104 (2006), 777-794 (međunarodna recenzija, članak, znanstveni)

124.

Smith, David M.; Nakata, Kazuhide; Zipse, Hendrik

C-H Bond Acidity in Radicals of Biological Interest // WATOC 2005 Modelling Structue and Reactivity
Cape Town, Južnoafrička Republika, 2005. (pozvano predavanje, sažetak, znanstveni)

125.

Smith, David M.

The Integrated Molecular Orbital Approach to Accurate Calculations of Large Molecular Systems // Abstracts of the 1st South Eastern European Workshop on Practical Approaches to Computational Biology
Opatija, Hrvatska, 2005. (pozvano predavanje, sažetak, znanstveni)

126.

Sandala, Greg M.; Smith, David M.; Radom, Leo

Divergent mechanisms of suicide inactivation for ethanolamine ammonia-lyase // Journal of the American Chemical Society, 127 (2005), 8856-8864 (međunarodna recenzija, članak, znanstveni)

127.

Sandala, Greg M.; Smith, David M.; Coote, Michelle L.; Radom, Leo

Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism // Journal of the American Chemical Society, 126 (2004), 12206-12207 (međunarodna recenzija, članak, znanstveni)

128.

Topf, Maya; Sandala, Greg M.; Smith, David M.; Schofield, Christopher J.; Easton, Chris J.; Radom, Leo

The unusual bifunctional catalysis of epimerization and desaturation by carbapenem synthase // Journal of the American Chemical Society, 126 (2004), 9932-9933 (međunarodna recenzija, članak, znanstveni)

129.

Smith, David Matthew; Buckel, Wolfgang; Zipse, Hendrik

Deprotonation of Enoxy Radicals: Theoretical Validation of a 50-Year-Old Mechanistic Proposal // Angewandte Chemie. International edition, 42 (2003), 16; 1867-1870 doi:10.1002/anie.200250502 (međunarodna recenzija, članak, znanstveni)

doi onlinelibrary.wiley.com

130.

Despotović, Ines; Eckert-Maksić, Mirjana; Maksić, Zvonimir B.; Smith, David M.

In Pursuit of the Elusive Bond-stretch Isomers by Ab Initio Methods - Benzocyclobutadiene, Benzo[1, 2:4, 5]dicyclobutadiene and Some Related Substituted Systems // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 107 (2003), 48; 10396-10405 (međunarodna recenzija, članak, znanstveni)

131.

Wetmore, Stacey D.; Smith, David Matthew; Bennett, Justine T.; Radom, Leo

Understanding the Mechanism of Action of B12-Dependent Ethanolamine Ammonia-Lyase: Synergistic Interactions at Play // Journal of the American Chemical Society, 124 (2002), 47; 14054-14065 doi:10.1021/ja027579g (međunarodna recenzija, članak, znanstveni)

doi pubs.acs.org

132.

Smith, David M.; Maksić, Zvonimir B.; Maskill, Howard

Designing Aryl Cations for Direct Observation in Solution : Ab Initio MO Calculations of UV Spectra // Journal of the Chemical Society-Perkin Tansactions 2, 5 (2002), 906-913 (međunarodna recenzija, članak, znanstveni)

133.

Wetmore, Stacey D.; Smith, David M.; Golding, Bernard T.; Radom, Leo

Interconversion of (S)-glutamate and (2S, 3S)-3-methylaspartate: A distinctive B-12-dependent carbon-skeleton rearrangement // Journal of the American Chemical Society, 123 (2001), 33; 7963-7972 doi:10.1021/ja004246f (međunarodna recenzija, članak, znanstveni)

doi

134.

Wetmore, Stacey D.; Schofield, Robyn; Smith, David M.; Radom, Leo

A Theoretical Investigation of the Effects of Electronegative Substitution on the Strength of C−H···N Hydrogen Bonds // The Journal of Physical Chemistry A, 105 (2001), 38; 8718-8726 doi:10.1021/jp011087t (međunarodna recenzija, članak, znanstveni)

doi

135.

Wetmore, Stacey D.; Smith, David M.; Radom, Leo

Catalysis by Mutants of Methylmalonyl-CoA Mutase: A Theoretical Rationalization for a Change in the Rate-Determining Step // ChemBioChem, 2 (2001), 12; 919-922 doi:10.1002/1439-7633(20011203)2:12<919::aid-cbic919>3.0.co ; 2-6 (međunarodna recenzija, članak, znanstveni)

doi

136.

So/lling, Theis I.; Smith, David M.; Radom, Leo; Freitag, Mark A.; Gordon, Mark S.

Towards multireference equivalents of the G2 and G3 methods // The Journal of Chemical Physics, 115 (2001), 19; 8758-8772 doi:10.1063/1.1411998 (međunarodna recenzija, članak, znanstveni)

doi

137.

Smith, David M.; Barić, Danijela; Maksić, Zvonimir B.

On the Correlation Energy Features in Planar Heteroatomic Molecular Systems // Journal of Chemical Physics, 115 (2001), 8; 3474-3483 (međunarodna recenzija, članak, znanstveni)

web.ebscohost.com

138.

Maksić, Zvonimir B.; Smith, David M.; Barić, Danijela

The Additivity of the pi-Electron Correlation Energy in Planar Heteroatomic Molecules // Chemical physics, 269 (2001), 1/3; 11-28 doi:10.1016/S0301-0104(01)00367-6 (međunarodna recenzija, članak, znanstveni)

doi

139.

Wetmore, Stacey D.; Smith, David M.; Radom, Leo

How B-6 helps B-12: The roles of B-6, B-12, and the enzymes in aminomutase-catalyzed reactions // Journal of the American Chemical Society, 122 (2000), 41; 10208-10209 doi:10.1021/ja001651y (međunarodna recenzija, članak, znanstveni)

doi

140.

Smith, David M.; Golding, Bernard T.; Radom, Leo

Understanding the mechanism of B-12-dependent methylmalonyl-CoA mutase: Partial proton transfer in action // Journal of the American Chemical Society, 121 (1999), 40; 9388-9399 doi:10.1021/ja991649a (međunarodna recenzija, članak, znanstveni)

doi

141.

Smith, David M.; Golding, Bernard T.; Radom, Leo

Toward a consistent mechanism for diol dehydratase catalyzed reactions: An application of the partial-proton-transfer concept // Journal of the American Chemical Society, 121 (1999), 24; 5700-5704 doi:10.1021/ja990209g (međunarodna recenzija, članak, znanstveni)

doi

142.

Smith, David M.; Golding, Bernard T.; Radom, Leo

Facilitation of enzyme-catalyzed reactions by partial proton transfer: Application to coenzyme-B-12-dependent methylmalonyl-CoA mutase // Journal of the American Chemical Society, 121 (1999), 6; 1383-1384 doi:10.1021/ja983512a (međunarodna recenzija, članak, znanstveni)

doi

143.

Smith, David M.; Golding, Bernard T.; Radom, Leo

On the mechanism of action of vitamin B-12: Theoretical studies of the 2-methyleneglutarate mutase catalyzed rearrangement // Journal of the American Chemical Society, 121 (1999), 5; 1037-1044 doi:10.1021/ja9827245 (međunarodna recenzija, članak, znanstveni)

doi

144.

Smith, David M.; Nicolaides, Athanassios; Golding, Bernard T.; Radom, Leo

Ring opening of the cyclopropylcarbinyl radical and its N- and O-substituted analogues. A theoretical examination of very fast unimolecular reactions // Journal of the American Chemical Society, 120 (1998), 39; 10223-10233 doi:10.1021/ja980635m (međunarodna recenzija, članak, znanstveni)

doi

145.

Mayer, Paul M.; Parkinson, Christopher J.; Smith, David M.; Radom, Leo

An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure // The Journal of Chemical Physics, 108 (1998), 2; 604-615 doi:10.1063/1.476256 (međunarodna recenzija, članak, znanstveni)

doi

146.

Nicolaides, Athanassios; Smith, David M.; Jensen, Frank; Radom, Leo

Phenyl radical, cation, and anion. The triplet- singlet gap and higher excited states of the phenyl cation // Journal of the American Chemical Society, 119 (1997), 34; 8083-8088 doi:10.1021/ja970808s (međunarodna recenzija, članak, znanstveni)

doi pubs.acs.org

147.

Fischer, Gad; Smith, David M.; Nwankwoala, A.U.

The electronic spectroscopy of 1, 2, 3-triazine // Chemical Physics, 221 (1997), 1-2; 11-21 doi:10.1016/S0301-0104(97)00159-6 (međunarodna recenzija, članak, znanstveni)

doi

148.

Fischer, Gad; Purchase, R.L.; Smith, D.M.

The ring-puckering motion in perfluorocyclobutane // Journal of molecular structure, 405 (1997), 2-3; 159-167 doi:10.1016/S0022-2860(96)09590-7 (međunarodna recenzija, članak, znanstveni)

doi www.sciencedirect.com