Search results for "Rotamers"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
100	Ponnadurai Ramasami	First Principle Gas Phase Study of the Trans and Gauche Rotamers of 1, 2-Diisocyanoethane, 1, 2-Diisocyanodisilane and Isocyano(isocyanomethyl)silane.	ICCS (2)	2008	DBLP DOI BibTeX RDF	1 & 2-diisocyanoethane, 1 & 2-diisocyanodisilane and isocyano (isocyano-methyl)silane, MP2, DFT/B3LYP, energy difference, rotational barrier
92	Ivelin Georgiev, Ryan H. Lilien, Bruce Randall Donald	A Novel Minimized Dead-End Elimination Criterion and Its Application to Protein Redesign in a Hybrid Scoring and Search Algorithm for Computing Partition Functions over Molecular Ensembles.	RECOMB	2006	DBLP DOI BibTeX RDF
46	Ket Fah Chong, Hon Wai Leong	An extension of dead end elimination for protein side-chain conformation using merge-decoupling.	SAC	2006	DBLP DOI BibTeX RDF	protein side chain conformation, algorithm
46	Jiyuan An, Yi-Ping Phoebe Chen	A Similarity Search Algorithm to Predict Protein Structures.	KES (2)	2006	DBLP DOI BibTeX RDF
36	Roberto Santana 0001, Pedro Larrañaga, José Antonio Lozano 0001	Combining variable neighborhood search and estimation of distribution algorithms in the protein side chain placement problem.	J. Heuristics	2008	DBLP DOI BibTeX RDF	Rotamers, Protein side chain placement, EDAs, Protein folding, VNS, UMDA
31	Gabriel I. Pagola, Marta B. Ferraro, Patricio F. Provasi, Stefano Pelloni, Paolo Lazzeretti	Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
31	Puhup Puneet, Sajan Singh, Michiya Fujiki, Bhanu Nandan	Handed Mirror Symmetry Breaking at the Photo-Excited State of π-Conjugated Rotamers in Solutions.	Symmetry	2021	DBLP DOI BibTeX RDF
31	Bojana Koteska, Anastas Mishev, Ljupco Pejov	Computational approach towards vibrational spectroscopic detection of molecular species relevant to atmospheric chemistry and climate science: The formic acid rotamers.	EUROCON	2017	DBLP DOI BibTeX RDF
31	Forbes J. Burkowski, Yuen-Lam Cheung, Henry Wolkowicz	Efficient Use of Semidefinite Programming for Selection of Rotamers in Protein Conformations.	INFORMS J. Comput.	2014	DBLP DOI BibTeX RDF
31	Pablo Gainza, Kyle E. Roberts, Bruce Randall Donald	Protein Design Using Continuous Rotamers.	PLoS Comput. Biol.	2012	DBLP DOI BibTeX RDF
31	Halvor S. Hansen, Philippe H. Hünenberger	A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers.	J. Comput. Chem.	2011	DBLP DOI BibTeX RDF
31	Tim Harder, Wouter Boomsma, Martin Paluszewski, Jes Frellsen, Kristoffer E. Johansson, Thomas Hamelryck	Beyond rotamers: a generative, probabilistic model of side chains in proteins.	BMC Bioinform.	2010	DBLP DOI BibTeX RDF
31	Ponnadurai Ramasami	First principle study of the trans and gauche rotamers of 1, 2dihalogenodisilanes (XSiH2SiH2X; X=F, Cl, Br and I) in vacuum.	ICCS	2010	DBLP DOI BibTeX RDF
31	Ilya V. Loksha, James R. Maiolo III, Cheng W. Hong, Albert H. Ng, Christopher D. Snow	SHARPEN - Systematic Hierarchical Algorithms for Rotamers and Proteins on an Extended Network.	J. Comput. Chem.	2009	DBLP DOI BibTeX RDF
31	José C. Calvo, Julio Ortega Lopera, Mancia Anguita, José M. Urquiza, J. P. Florido	Protein Structure Prediction by Evolutionary Multi-objective Optimization: Search Space Reduction by Using Rotamers.	IWANN (1)	2009	DBLP DOI BibTeX RDF
31	Kristian Kaufmann, Jens Meiler	Small Molecules as Rotamers: Generation and Docking in RosettaLigand.	German Conference on Bioinformatics	2008	DBLP BibTeX RDF
31	Christian X. Weichenberger, Manfred J. Sippl	NQ-Flipper: recognition and correction of erroneous asparagine and glutamine side-chain rotamers in protein structures.	Nucleic Acids Res.	2007	DBLP DOI BibTeX RDF
31	Christian X. Weichenberger, Manfred J. Sippl	NQ-Flipper: validation and correction of asparagine/glutamine amide rotamers in protein crystal structures.	Bioinform.	2006	DBLP DOI BibTeX RDF
31	Premal S. Shah, Geoffrey K. Hom, Stephen L. Mayo	Preprocessing of rotamers for protein design calculations.	J. Comput. Chem.	2004	DBLP DOI BibTeX RDF
31	Hidetoschi Kono, Junta Doi	A new method for side-chain conformation prediction using a Hopfield network and reproduced rotamers.	J. Comput. Chem.	1996	DBLP DOI BibTeX RDF
23	Ho Ki Fung, Christodoulos A. Floudas	De Novo Protein Design Using Flexible Templates.	Encyclopedia of Optimization	2009	DBLP DOI BibTeX RDF
23	Peng Zhou 0003, Xiang Chen, Zhicai Shang	Side-chain conformational space analysis (SCSA): A multi conformation-based QSAR approach for modeling and prediction of protein-peptide binding affinities.	J. Comput. Aided Mol. Des.	2009	DBLP DOI BibTeX RDF	Multi-conformation-based quantitative structure-activity relationship, Side-chain conformational space analysis, Rotamer library, Self-consistent mean field theory, Protein-peptide complex, HLA-A*0201-restricted CTL epitope
23	Jinbo Xu, Bonnie Berger	Fast and accurate algorithms for protein side-chain packing.	J. ACM	2006	DBLP DOI BibTeX RDF	Protein side-chain packing, approximate algorithm, polynomial-time approximation scheme, tree decomposition
23	Jinbo Xu	Rapid Protein Side-Chain Packing via Tree Decomposition.	RECOMB	2005	DBLP DOI BibTeX RDF
23	Martin T. Swain, Graham J. L. Kemp	A CLP Approach to the Protein Side-Chain Placement Problem.	CP	2001	DBLP DOI BibTeX RDF