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Materials Research Institute

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Dr Gregory Chass

Reader in Physical & Theoretical Chemistry

Department School of Biological and Chemical Sciences
 1.14, Joseph Priestley Building, Mile End
Telephone +44 (0)20 7882 5835
Email g.chass@qmul.ac.uk
Homepage http://www.sbcs.qmul.ac.uk/staff/gregorychass.html

Research Interests

TBC

Key Publications

Mucsi Z, Chass GA, Ábrányi-Balogh P, Jójárt B, Fang D-C, Ramirez-Cuesta AJ, Viskolcz B and Csizmadia IG (2013). Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory. Phys Chem Chem Phys  vol. 15, (47) 20447-20455. 10.1039/c3cp50868d

Mucsi Z, Chass GA and Csizmadia IG (2009). Systemic energy management by strategically located functional components within molecular frameworks, determined by systems chemistry. J Phys Chem B  vol. 113, (30) 10308-10314. 10.1021/jp903760p

O'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC and Chass GA (2009). Recycling the Waste: The Development of a Catalytic Wittig Reaction. Angew Chem Int Edit  vol. 48, (37) 6836-6839. 10.1002/anie.200902525

Chass GA, O'Brien CJ, Hadei N, Kantchev EAB, Mu W-H, Fang D-C, Hopkinson AC, Csizmadia IG and Organ MG (2009). Density functional theory investigation of the alkyl-alkyl Negishi cross-coupling reaction catalyzed by N-heterocyclic carbene (NHC)-Pd complexes. Chemistry  vol. 15, (17) 4281-4288. 10.1002/chem.200900042

2016

Mu W-H, Fang D-C, Xia S-Y, Cheng R-J and Chass GA (2016). Multi-Pathway Consequent Chemoselectivities of CpRuCl(PPh3 )2 /MeI-Catalysed Norbornadiene Alkyne Cycloadditions. Chemistry  vol. 22, (43) 15396-15403. 10.1002/chem.201603173

Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D-C, Di Tommaso D, Chass GA and Greaves GN (2016). Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study. Elsevier  Journal of Non-Crystalline Solids  10.1016/j.jnoncrysol.2016.06.027

2015

Zhu X, Chass GA, Kwek LC, Rogach AL and Su H (2015). Excitonic Character in Optical Properties of Tetrahedral CdX (X = S, Se, Te) Clusters. Journal of Physical Chemistry C  vol. 119, (52) 29171-29177. 10.1021/acs.jpcc.5b09751

Bennett EL, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA and Parker SF (2015). Structure and spectroscopy of CuH prepared via borohydride reduction. Acta Crystallogr B Struct Sci Cryst Eng Mater  vol. 71, (Pt 6) 608-612. 10.1107/S2052520615015176

Tian T, Chass G and DI TOMMASO D (2015). Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements. Royal Society of Chemistry  Physical Chemistry Chemical Physics  10.1039/C5CP05650K

Tian KV, Yang B, Yue Y, Bowron DT, Mayers J, Donnan RS, Dobó-Nagy C, Nicholson JW, Fang D-C, Greer AL, Chass GA and Greaves GN (2015). Atomic and vibrational origins of mechanical toughness in bioactive cement during setting. Nat Commun  vol. 6, 10.1038/ncomms9631

Mu W-H, Xia S-Y, Li J-X, Fang D-C, Wei G and Chass GA (2015). Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2 + 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT Study. J Org Chem  vol. 80, (18) 9108-9117. 10.1021/acs.joc.5b01464

Pedersen MT, Tian KV, Dobó-Nagy C, Chass GA, Neville Greaves G and Yue Y (2015). Phase separation in an ionomer glass: Insight from calorimetry and phase transitions. Journal of Non-Crystalline Solids  vol. 415, 24-29. 10.1016/j.jnoncrysol.2015.02.012

Bennett E, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA and Parker SF (2015). How the surface structure determines the properties of CuH. Inorg Chem  vol. 54, (5) 2213-2220. 10.1021/ic5027009

Jenkins S, Xiao C-X, Xu T, Yin D, Kirk SR and Chass GA (2015). Quantum topological resolution of catalyst proficiency. John Wiley and Sons Inc.  International Journal of Quantum Chemistry  10.1002/qua.24922

2014

Chen Y-M, Chass GA and Fang D-C (2014). Between a reactant rock and a solvent hard place--molecular corrals guide aromatic substitutions. Phys Chem Chem Phys  vol. 16, (3) 1078-1083. 10.1039/c3cp54079k

2013

Mucsi Z, Chass GA, Ábrányi-Balogh P, Jójárt B, Fang D-C, Ramirez-Cuesta AJ, Viskolcz B and Csizmadia IG (2013). Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory. Phys Chem Chem Phys  vol. 15, (47) 20447-20455. 10.1039/c3cp50868d

Lian B, Zhang L, Chass GA and Fang D-C (2013). Pd(OAc)2-catalyzed C-H activation/C-O cyclization: mechanism, role of oxidant-probed by density functional theory. J Org Chem  vol. 78, (17) 8376-8385. 10.1021/jo4010712

Tao J-Y, Mu W-H, Chass GA, Tang T-H and Fang D-C (2013). Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals. International Journal of Quantum Chemistry  vol. 113, (7) 975-984. 10.1002/qua.24065

2012

Tao J-Y, Fang D-C and Chass GA (2012). Simplification through complexity: the role of Ni-complexes in catalysed diyne-cyclobutanone [4+2+2] cycloadditions, a comparative DFT study. Phys Chem Chem Phys  vol. 14, (19) 6937-6945. 10.1039/c2cp40067g

Tian KV, Nagy PM, Chass GA, Fejerdy P, Nicholson JW, Csizmadia IG and Dobo-Nagy C (2012). Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements. Journal of Materials Science-Materials in Medicine  vol. 23, (3) 677-685. 10.1007/s10856-012-4553-2

2010

Qin B, Ren CL, Ye RJ, Sun C, Chiad K, Chen XY, Li Z, Xue F, Su HB, Chass GA and Zeng HQ (2010). Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion Selectivity. J Am Chem Soc  vol. 132, (28) 9564-9566. 10.1021/ja1035804

Davies RA, Ardalan S, Mu WH, Tian K, Farsaikiya F, Darvell BW and Chass GA (2010). Geometric, electronic and elastic properties of dental silver amalgam gamma-(Ag3Sn), gamma(1)-(Ag2Hg3), gamma(2)-(Sn8Hg) phases, comparison of experiment and theory. Intermetallics  vol. 18, (5) 756-760. 10.1016/j.intermet.2009.12.004

Chass GA, Kantchev EAB and Fang D-C (2010). The fine balance between one cross-coupling and two beta-hydride elimination pathways: a DFT mechanistic study of Ni(pi-allyl)(2)-catalyzed cross-coupling of alkyl halides and alkyl Grignard reagents. Chem Commun (Camb)  vol. 46, (16) 2727-2729. 10.1039/b922326f

2009

Mu WH, Chasse GA and Fang DC (2009). A Synergy between Experiment and Theory for the Formation of Pyridine and Pyrrole Derivatives from Selected Butadienes and Organolithium Reagents: Mechanism, Solvent, and Substituent Effect. Organometallics  vol. 28, (20) 5848-5856. 10.1021/om900242g

Chass GA, Kargl F, Fang DC and Organ MG (2009). The role of bulkiness in promoting Pd-NHC-catalyzed cross-couplings: A synergy between experiment, spectroscopy, and theory. Abstr Pap Am Chem S  vol. 238,

Organ MG, Calimsiz S, Sayah M, Hoi KH, Hadei N and Chass GA (2009). Pd N-heterocyclic carbene catalysts: How much bigger is better? Abstr Pap Am Chem S  vol. 238,

Mucsi Z, Chass GA and Csizmadia IG (2009). Systemic energy management by strategically located functional components within molecular frameworks, determined by systems chemistry. J Phys Chem B  vol. 113, (30) 10308-10314. 10.1021/jp903760p

Wang H, Csizmadia IG, Marsi I, Chasse GA, Fang D and Viskolcz B (2009). Network of hydrogen bonds in Pro-Ala-Pro and Pro-Phe-Pro diamides: a first principles study of Ala-->Phe point mutation in proline environment. J Chem Phys  vol. 131, (3) 10.1063/1.3173810

Mucsi Z, Chass GA, Viskolcz B and Csizmadia IG (2009). A quantitative scale for the extent of conjugation of substituted olefines. J Phys Chem A  vol. 113, (27) 7953-7962. 10.1021/jp805325a

O'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC and Chass GA (2009). Recycling the Waste: The Development of a Catalytic Wittig Reaction. Angew Chem Int Edit  vol. 48, (37) 6836-6839. 10.1002/anie.200902525

Chass GA, O'Brien CJ, Hadei N, Kantchev EAB, Mu W-H, Fang D-C, Hopkinson AC, Csizmadia IG and Organ MG (2009). Density functional theory investigation of the alkyl-alkyl Negishi cross-coupling reaction catalyzed by N-heterocyclic carbene (NHC)-Pd complexes. Chemistry  vol. 15, (17) 4281-4288. 10.1002/chem.200900042

2008

Chass GA and Csizmadia IG (2008). Conversion of combustible municipal solid waste to methyl alcohol: An environmentally friendly technology. International Journal of Environmental Studies  vol. 65, (5) 655-665. 10.1080/00207230802217095

Mucsi Z, Chass GA, Viskolcz B and Csizmadia IG (2008). Quantitative scale for the extent of conjugation of carbonyl groups: carbonylicity percentage as a chemical driving force. J Phys Chem A  vol. 112, (38) 9153-9165. 10.1021/jp8048586

Organ MG, Chass GA, Fang DC, Hopkinson AC and Valente C (2008). Pd-NHC (PEPPSI) complexes: Synthetic utility and computational studies into their reactivity. Synthesis-Stuttgart  (17) 2776-2797. 10.1055/s-2008-1067225

Mu WH, Chasse GA and Fang DC (2008). Test and modification of the van der Waals' radii employed in the default PCM model. Int J Quantum Chem  vol. 108, (9) 1422-1434. 10.1002/qua.21674

Mu W-H, Chasse GA and Fang D-C (2008). High level ab initio exploration on the conversion of carbon dioxide into oxazolidinones: the mechanism and regioselectivity. J Phys Chem A  vol. 112, (29) 6708-6714. 10.1021/jp801348w

Mucsi Z, Chass GA and Csizmadia IG (2008). Amidicity change as a significant driving force and thermodynamic selection rule of transamidation reactions. A synergy between experiment and theory. J Phys Chem B  vol. 112, (26) 7885-7893. 10.1021/jp8023292

2007

Mucsi Z, Tsai A, Szori M, Chass GA, Viskolcz B and Csizmadia IG (2007). A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force. J Phys Chem A  vol. 111, (50) 13245-13254. 10.1021/jp0759325

2006

O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC and Organ MG (2006). Easily prepared air- and moisture-stable Pd-NHC (NHC=N-heterocyclic carbene) complexes: a reliable, user-friendly, highly active palladium precatalyst for the Suzuki-Miyaura reaction. Chemistry  vol. 12, (18) 4743-4748. 10.1002/chem.200600251

2005

O'Brien CJ, Kantchev EAB, Chass GA, Hadei N, Hopkinson AC, Organ MG, Setiadi DH, Tang TH and Fang DC (2005). Towards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approach. Tetrahedron  vol. 61, (41) 9723-9735. 10.1016/j.tet.2005.07.101

Chun CP, Connor AA and Chass GA (2005). Ab initio conformational analysis of N- and C-terminally-protected valyl-alanine dipeptide model. J Mol Struc-Theochem  vol. 729, (3) 177-184. 10.1016/j.theochem.2005.02.064

Chass GA, Mirasol RS, Setiadi DH, Tang T-H, Chin W, Mons M, Dimicoli I, Dognon J-P, Viskolcz B, Lovas S, Penke B and Csizmadia IG (2005). Characterization of the conformational probability of N-acetyl-phenylalanyl-NH2 by RHF, DFT, and MP2 computation and AIM analyses, confirmed by jet-cooled infrared data. J Phys Chem A  vol. 109, (24) 5289-5302. 10.1021/jp040720i

Chin W, Mons M, Dognon J-P, Mirasol R, Chass G, Dimicoli I, Piuzzi F, Butz P, Tardivel B, Compagnon I, von Helden G and Meijer G (2005). The gas-phase dipeptide analogue acetyl-phenylalanyl-amide: a model for the study of side chain/backbone interactions in proteins. J Phys Chem A  vol. 109, (24) 5281-5288. 10.1021/jp048037j

Law JMS, Fejer SN, Setiadi DH, Chass GA and Viskolcz B (2005). Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners. J Mol Struc-Theochem  vol. 722, (1-3) 79-96. 10.1016/j.theochem.2004.11.049

Sahai MA, Kehoe TAK, Koo JCP, Setiadi DH, Chass GA, Viskolcz B, Penke B, Pai EF and Csizmadia IG (2005). First principle computational study on the full conformational space of L-proline diamides. J Phys Chem A  vol. 109, (11) 2660-2679. 10.1021/jp040594i

Law JMS, Setiadi DH, Chass GA, Csizmadia IG and Viskolcz B (2005). Flexibility of polyunsaturated fatty acid chains and peptide backbones: A comparative ab initio study. J Phys Chem A  vol. 109, (3) 520-533. 10.1021/jp040546y

2004

Marai CNJ, Chass GA, Doust AB and Scholes GD (2004). An ab initio conformational. study on 2,3-dihydrobilin-1,19(21H,24H)-dione, a model compound for open-chain tetrapyrroles. J Mol Struc-Theochem  vol. 680, (1-3) 219-225. 10.1016/j.theochem.2004.04.040

Chass GA, Marai CNJ, Setiadi DH, Csizmadia IG and Harrison AG (2004). A Hartree-Fock, MP2 and DFT computational study of the structures and energies of '' b(2) ions derived from deprotonated peptides. A comparison of method and basis set used on relative product stabilities. J Mol Struc-Theochem  vol. 675, (1-3) 149-162. 10.1016/j.theochem.2003.12.040

2003

Setiadi DH, Chass GA, Torday LL, Varro A and Papp JG (2003). Vitamin E models. Shortened sidechain models of alpha, beta, gamma and delta tocopherol and tocotrienol - a density functional study. J Mol Struc-Theochem  vol. 637, 11-26. 10.1016/S0166-1280(02)00597-3

Bagyi I, Balogh B, Czajlik A, Elias O, Gaspari Z, Gergely V, Hudaky I, Hudaky P, Kalaszi A, Karolyhazy L, Keseru K, Kiss R, Krajsovszky G, Lang B, Nagy T, Racz A, Szentesi A, Tabi T, Tapolcsanyi P and Vaik J (2003). Generation and analysis of the conformational potential energy surfaces of N-acetyl-N-methyl-L-alanine-N '-methylamide. An exploratory ab initio study. J Mol Struc-Theochem  vol. 625, 121-136. 10.1016/S0166-1280(03)00009-5

Sull TJ, Chass GA, Varro A and Papp JG (2003). A comparative conformational analysis of selected central nervous system stimulants. J Mol Struc-Theochem  vol. 623, 51-62. 10.1016/S0166-1280(02)00661-9

Liao JCC, Chua JC, Chass GA, Perczel A, Varro A and Papp JG (2003). An assessment of the chiral environment created by adjacent D- and L-alanyl residues on a glycine unit within the tripeptide N-Ac-Ala-Gly-Ala-NHMe: an ab initio exploratory study. J Mol Struc-Theochem  vol. 621, (3) 163-187. 10.1016/S0166-1280(02)00497-9

Setiadi DH, Chass GA, Torday LL, Varro A and Papp JG (2003). Vitamin E models. Can the anti-oxidant and pro-oxidant dichotomy of alpha-tocopherol be related to ionic ring closing and radical ring opening redox reactions? J Mol Struc-Theochem  vol. 620, (2-3) 93-106. 10.1016/S0166-1280(02)00604-8

Koo JCP, Lam JSW, Chass GA, Torday LL, Varro A and Papp JG (2003). Conformational dependence of the intrinsic acidity of the aspartic acid residue sidechain in N-acetyl-L-aspartic acid-N '-methylamide. J Mol Struc-Theochem  vol. 620, (2-3) 231-255. 10.1016/S0166-1280(02)00639-5

2002

Koo JCP, Lam JSW, Salpietro SJ, Chass GA, Enriz RD, Torday LL, Varro A and Papp JG (2002). How reliable could economic Hartree-Fock computations be in studying large, folded peptides? A comparative HF and DFT case study on N- and C-protected aspartic acid. J Mol Struc-Theochem  vol. 619, 143-194. 10.1016/S0166-1280(02)00579-1

Sheraly AR, Chang RV and Chass GA (2002). Multidimensional conformational analysis of the sidechain conformers of the fully extended form backbone (beta(L)) of N-Ac-homocysteine-NHMe; an ab initio exploratory study. J Mol Struc-Theochem  vol. 619, 21-35. 10.1016/S0166-1280(02)00310-X

Law JMS, Chass GA, Torday LL, Varro A and Papp JG (2002). Molecular computations on lipids: a numbering system for phospholipids and triglyceride. J Mol Struc-Theochem  vol. 619, 1-20. 10.1016/S0166-1280(01)00765-5

Pisterzi LF, Almeida DRP, Chass GA, Torday LL, Papp JG, Varro A and Csizmadia IG (2002). Density functional molecular computations on protonated serotonin in the gas phase and various solvent media. Chem Phys Lett  vol. 365, (5-6) 542-551. 10.1016/S0009-2614(02)01488-4

Almeida DRP, Pisterzi LF, Chass GA, Torday LL, Varro A, Papp JG and Csizmadia MG (2002). Density functional molecular study on the full conformational space of the S-4-(2-hydroxypropoxy)carbazol fragment of carvedilol (1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]-2-propanol) in vacuum and in different solvent media. J Phys Chem A  vol. 106, (43) 10423-10436. 10.1021/jp021253c

Chass GA, Marai CNJ, Harrison AG and Csizmadia IG (2002). Fragmentation reactions of a(2) ions derived from deprotonated dipeptides - A synergy between experiment and theory. J Phys Chem A  vol. 106, (42) 9695-9704. 10.1021/jp0208891

Setiadi DH, Chass GA, Torday LL, Varro A and Papp JG (2002). Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman. J Mol Struc-Theochem  vol. 594, (3) 161-172. 10.1016/S0166-1280(02)00299-3

Chass GA, Sahai MA, Law JMS, Lovas S, Farkas O, Perczel A, Rivail JL and Csizmadia IG (2002). Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database. Int J Quantum Chem  vol. 90, (2) 933-968. 10.1002/qua.947

Setiadi DH, Chass GA, Torday LL, Varro A, Papp JG and Csizmadia IG (2002). Vitamin E models - The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychroman. Eur Phys J D  vol. 20, (3) 609-618. 10.1140/epjd/e2002-00163-6

Koo JCP, Chass GA, Perczel A, Farkas O, Varro A, Torday LL, Papp JG and Csizmadia IG (2002). N-acetyl-L-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bonding. Eur Phys J D  vol. 20, (3) 499-511. 10.1140/epjd/e2002-00148-5

Chass GA, Lovas S, Murphy RF and Csizmadia IG (2002). The role of enhanced aromatic pi-electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactions. Eur Phys J D  vol. 20, (3) 481-497. 10.1140/epjd/e2002-00155-6

Koo JCP, Chass GA, Perczel A, Farkas O, Torday LL, Varro A, Papp JG and Csizmadia IG (2002). Exploration of the four-dimensional-conformational potential energy hypersurface of N-acetyl-L-aspartic acid N'-methylamide with its internally hydrogen bonded side-chain orientation. J Phys Chem A  vol. 106, (30) 6999-7009. 10.1021/jp014514b

Mehdizadeh A, Chass GA, Farkas O, Perczel A, Torday LL, Varro A and Papp JG (2002). Conformational effects of one glycine residue on the other glycine residues in the Ac-Gly-Gly-Gly-NHMe tripeptide motif: an ab initio exploratory study. J Mol Struc-Theochem  vol. 588, 187-200. 10.1016/S0166-1280(02)00172-0

Lau KS, Mantas A, Chass GA, Ferretti FH, Estrada M, Zamarbide G and Csizmadia IG (2002). Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone. Can J Chem  vol. 80, (7) 845-855. 10.1139/V02-113

McKague AB, Lough AJ and Chasse GA (2002). Chemical structure of the chlorination product of tribromoethylene. J Mol Struc-Theochem  vol. 583, 145-151. 10.1016/S0166-1280(01)00807-7

2001

Chasse GA, Mak ML, Deretey E, Farkas I, Torday LL, Papp JG, Sarma DSR, Agarwal A, Chakravarthi S, Agarwal S and Rao AV (2001). An ab initio computational study on selected lycopene isomers. J Mol Struc-Theochem  vol. 571, 27-37. 10.1016/S0166-1280(01)00424-9

Chasse GA, Chasse KP, Kucsman A, Torday LL and Papp JG (2001). Conformational potential energy surfaces of a Lycopene model. J Mol Struc-Theochem  vol. 571, 7-26. 10.1016/S0166-1280(01)00413-4

Villagra SE, Santillan MB, Rodriguez AM, Chasse GA, Freile ML, Zacchino S, Matyus P and Enriz RD (2001). Dynamic chirality in selected diaryl methane containing drugs. An exploratory ab initio conformational study. J Mol Struc-Theochem  vol. 549, (3) 217-228. 10.1016/S0166-1280(01)00354-2

Bombasaro JA, Suvire FD, Chasse GA, Zamarbide GN and Estrada MR (2001). Stereoelectronic effects and dynamic chirality in ethyl nitrite (Et-ONO) computed at the HF and DFT levels of theory. J Mol Struc-Theochem  vol. 548, 39-46. 10.1016/S0166-1280(01)00351-7

Yeung JCY, Chasse GA, Frondozo EJ, Torday LL and Papp JG (2001). Cationic intermediates in trans- to cis- isomerization reactions of allylic systems. An exploratory ab initio study. J Mol Struc-Theochem  vol. 546, 143-162. 10.1016/S0166-1280(01)00441-9

Tarditi AM, Klipfel MW, Rodriguez AM, Suvire FD, Chasse GA, Farkas O, Perczel A and Enriz RD (2001). An ab initio exploratory study of side chain conformations for selected backbone conformations of N-acetyl-L-glutamine-N-methylamide. J Mol Struc-Theochem  vol. 545, 29-47. 10.1016/S0166-1280(01)00352-9

Masman MF, Amaya MG, Rodriguez AM, Suvire FD, Chasse GA, Farkas O, Perczel A and Enriz RD (2001). An exploratory study of side-chain-backbone interaction in selected conformations of N-acetyl-L-glutamate-N-methylamide. An ab initio study. J Mol Struc-Theochem  vol. 543, 203-222. 10.1016/S0166-1280(01)00353-0

Chasse GA, Rodriguez AM, Mak ML, Deretey E, Perczel A, Sosa CP, Enriz RD and Csizmadia IG (2001). Peptide and protein folding. J Mol Struc-Theochem  vol. 537, 319-361. 10.1016/S0166-1280(00)00687-4

2000

Berg MA, Chasse GA, Deretey E, Fuzery AK, Fung BM, Fung DYK, Henry-Riyad H, Lin AC, Mak ML, Mantas A, Patel M, Repyakh IV, Staikova M, Salpietro SJ, Tang TH, Vank JC, Perczel A, Csonka GI, Farkas O and Torday LL (2000). Prospects in computational molecular medicine: a millennial mega-project on peptide folding. J Mol Struc-Theochem  vol. 500, 5-58. 10.1016/S0166-1280(00)00448-6

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