A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (CF3)-Trp substituted analogs in different solvents (English)
- New search for: Smith, Lorna J
- New search for: Smith, Lorna J
- New search for: Rought Whitta, Georgia
- New search for: Dolenc, Jožica
- New search for: Wang, Dongqi
- New search for: van Gunsteren, Wilfred F
In:
Bioorganic & medicinal chemistry
;
24
, 20
; 4936-4948
;
2016
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ISSN:
- Article (Journal) / Print
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Title:A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (CF3)-Trp substituted analogs in different solvents
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Contributors:Smith, Lorna J ( author ) / Rought Whitta, Georgia / Dolenc, Jožica / Wang, Dongqi / van Gunsteren, Wilfred F
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Published in:Bioorganic & medicinal chemistry ; 24, 20 ; 4936-4948
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Publisher:
- New search for: Elsevier
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Place of publication:Amsterdam [u.a.]
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Publication date:2016
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.70 / 44.33 / 44.40
- Further information on Basic classification
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Keywords:
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Classification:
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Source:
Table of contents – Volume 24, Issue 20
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 4767
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PrefaceProfessor Neidle, Stephen et al. | 2016
- 4768
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Computer-aided discovery of anti-HIV agentsJorgensen, William L. et al. | 2016
- 4779
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Synthesis and evaluation of duocarmycin SA analogs incorporating the methyl 1,2,8,8a-tetrahydrocyclopropa[c]imidazolo[4,5-e]indol-4-one-6-carboxylate (CImI) alkylation subunitChanda, Prem B. / Boyle, Kristopher E. / Brody, Daniel M. / Shukla, Vyom / Boger, Dale L. et al. | 2016
- 4787
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Origins of regioselectivity in 1,3-dipolar cycloadditions of nitrile oxides with alkynylboronatesLin, Bernice / Yu, Peiyuan / He, Cyndi Qixin / Houk, K.N. et al. | 2016
- 4791
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Piperidine-based glycodendrons as protein N-glycan prostheticsHudak, Jason E. / Belardi, Brian / Appel, Mason J. / Solania, Angelo / Robinson, Peter V. / Bertozzi, Carolyn R. et al. | 2016
- 4801
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Computer-aided drug design guided by hydrogen/deuterium exchange mass spectrometry: A powerful combination for the development of potent and selective inhibitors of Group VIA calcium-independent phospholipase A2Mouchlis, Varnavas D. / Morisseau, Christophe / Hammock, Bruce D. / Li, Sheng / McCammon, J. Andrew / Dennis, Edward A. et al. | 2016
- 4812
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Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactionsSoteras Gutiérrez, Ignacio / Lin, Fang-Yu / Vanommeslaeghe, Kenno / Lemkul, Justin A. / Armacost, Kira A. / Brooks, Charles L. III / MacKerell, Alexander D. Jr. et al. | 2016
- 4826
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Structural effects of modified ribonucleotides and magnesium in transfer RNAsXu, You / MacKerell, Alexander D. Jr. / Nilsson, Lennart et al. | 2016
- 4835
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Design, synthesis and biological evaluation of N-methyl-N-[(1,2,3-triazol-4-yl)alkyl]propargylamines as novel monoamine oxidase B inhibitorsDi Pietro, Ornella / Alencar, Nelson / Esteban, Gerard / Viayna, Elisabet / Szałaj, Natalia / Vázquez, Javier / Juárez-Jiménez, Jordi / Sola, Irene / Pérez, Belén / Solé, Montse et al. | 2016
- 4855
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Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysisGil, Victor A. / Lecina, Daniel / Grebner, Christoph / Guallar, Victor et al. | 2016
- 4867
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First principles model calculations of the biosynthetic pathway in selinadiene synthaseDas, Susanta / Dixit, Mudit / Major, Dan Thomas et al. | 2016
- 4871
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Synthesis and evaluation of phenylalanine-derived trifluoromethyl ketones for peptide-based oxidation catalysisFeatherston, Aaron L. / Miller, Scott J. et al. | 2016
- 4875
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Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarityZhou, Yuchen / McGillick, Brian E. / Teng, Yu-Han Gary / Haranahalli, Krupanandan / Ojima, Iwao / Swaminathan, Subramanyam / Rizzo, Robert C. et al. | 2016
- 4890
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Blinded predictions of binding modes and energies of HSP90-α ligands for the 2015 D3R grand challengeMey, Antonia S.J.S. / Juárez-Jiménez, Jordi / Hennessy, Alexis / Michel, Julien et al. | 2016
- 4900
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Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding?Neeb, Manuel / Hohn, Christoph / Ehrmann, Frederik Rainer / Härtsch, Adrian / Heine, Andreas / Diederich, François / Klebe, Gerhard et al. | 2016
- 4911
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General van der Waals potential for common organic moleculesQi, Rui / Wang, Qiantao / Ren, Pengyu et al. | 2016
- 4920
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Assessing the physiological relevance of alternate architectures of the p7 protein of hepatitis C virus in different environmentsHolzmann, Nicole / Chipot, Christophe / Penin, François / Dehez, François et al. | 2016
- 4928
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Ensemble-based docking: From hit discovery to metabolism and toxicity predictionsEvangelista, Wilfredo / Weir, Rebecca L. / Ellingson, Sally R. / Harris, Jason B. / Kapoor, Karan / Smith, Jeremy C. / Baudry, Jerome et al. | 2016
- 4936
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A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (CF3)-Trp substituted analogs in different solventsSmith, Lorna J. / Rought Whitta, Georgia / Dolenc, Jožica / Wang, Dongqi / van Gunsteren, Wilfred F. et al. | 2016
- 4949
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Understanding protein arginine methyltransferase 1 (PRMT1) product specificity from molecular dynamicsGathiaka, Symon / Boykin, Brittany / Cáceres, Tamar / Hevel, Joan M. / Acevedo, Orlando et al. | 2016
- 4961
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Challenges of docking in large, flexible and promiscuous binding sitesKotev, Martin / Soliva, Robert / Orozco, Modesto et al. | 2016
- 4970
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Intrinsically disordered regions stabilize the helical form of the C-terminal domain of RfaH: A molecular dynamics studyXun, Sangni / Jiang, Fan / Wu, Yun-Dong et al. | 2016
- 4978
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Incorporation of side chain flexibility into protein binding pockets using MTflexBansal, Nupur / Zheng, Zheng / Merz, Kenneth M. Jr. et al. | 2016
- 4988
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An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsPickard, Frank C. IV / König, Gerhard / Simmonett, Andrew C. / Shao, Yihan / Brooks, Bernard R. et al. | 2016
- 4998
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Conformational and electrostatic analysis of SN1 donor analogue glycomimetic inhibitors of ST3Gal-I mammalian sialyltransferaseCrous, Werner / Naidoo, Kevin J. et al. | 2016
- IFC
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Editorial board| 2016