Search results for "conformers"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
113	Ponnadurai Ramasami	Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Bromo-2-Chloroethane and Solvent Effects.	International Conference on Computational Science (2)	2007	DBLP DOI BibTeX RDF
90	Hassan H. Abdallah, Ponnadurai Ramasami	First Principle Study of the Anti- and Syn-Conformers of Thiophene-2-Carbonyl Fluoride and Selenophene-2-Carbonyl Fluoride in the Gas and Solution Phases.	ICCS (2)	2009	DBLP DOI BibTeX RDF	Thiophene-2-carbonyl fluoride, Selenophene-2-carbonyl fluoride, MP2, DFT/B3LYP, energy difference, rotational barrier, solvent effect
68	Ponnadurai Ramasami	Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Fluoro-2-Haloethanes CH2F-CH2X (X=Cl, Br, I) by Ab Initio and Density Functional Methods: Absence of Gauche Effect.	International Conference on Computational Science (3)	2006	DBLP DOI BibTeX RDF
58	Matthew A. Addicoat, Zoe E. Brain	Using a Meta-GA for parametric optimization of simple gas in the computational chemistry domain.	GECCO	2010	DBLP DOI BibTeX RDF	carnosine, genetic algorithm parameter optimization, meta-genetic algorithms, potential energy surface, pyevolve, genetic algorithms, evolutionary computation, conformers, parameter tuning, agile programming, peptides
48	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
44	Benjamin Parent, Alexandru-Adrian Tantar, Nouredine Melab, El-Ghazali Talbi, Dragos Horvath	Grid-based evolutionary strategies applied to the conformational sampling problem.	IEEE Congress on Evolutionary Computation	2007	DBLP DOI BibTeX RDF
24	David C. Williams, Neil Inala	Physics-Informed Generative Model for Drug-like Molecule Conformers.	J. Chem. Inf. Model.	2024	DBLP DOI BibTeX RDF
24	Andrea Moreno-Ceballos, María Eugenia Castro, Norma A. Caballero, Liliana Mammino, Francisco J. Melendez	Implicit and Explicit Solvent Effects on the Global Reactivity and the Density Topological Parameters of the Preferred Conformers of Caespitate.	Comput.	2024	DBLP DOI BibTeX RDF
24	David C. Williams, Neil Inala	Physics-informed generative model for drug-like molecule conformers.	CoRR	2024	DBLP DOI BibTeX RDF
24	Permono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, Hiromi Nakai, Husin Alatas	Quantum mechanical assessment on the optical properties of capsanthin conformers.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
24	Lincan Fang, Xiaomi Guo, Milica Todorovic, Patrick Rinke, Xi Chen	Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
24	Dakota L. Folmsbee, David Ryan Koes, Geoffrey R. Hutchison	Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
24	Michael Maser, Ji Won Park, Joshua Yao-Yu Lin, Jae Hyeon Lee, Nathan C. Frey, Andrew M. Watkins	SupSiam: Non-contrastive Auxiliary Loss for Learning from Molecular Conformers.	CoRR	2023	DBLP DOI BibTeX RDF
24	Yunkee Chae, Junghyun Koo, Sungho Lee, Kyogu Lee	Exploiting Time-Frequency Conformers for Music Audio Enhancement.	CoRR	2023	DBLP DOI BibTeX RDF
24	Michael Maser, Natasa Tagasovska, Jae Hyeon Lee, Andrew M. Watkins	MoleCLUEs: Optimizing Molecular Conformers by Minimization of Differentiable Uncertainty.	CoRR	2023	DBLP DOI BibTeX RDF
24	Haozhe Shan, Albert Gu, Zhong Meng, Weiran Wang, Krzysztof Choromanski, Tara N. Sainath	Augmenting conformers with structured state space models for online speech recognition.	CoRR	2023	DBLP DOI BibTeX RDF
24	Oscar Chang, Hank Liao, Dmitriy Serdyuk, Ankit Parag Shah, Olivier Siohan	Conformers are All You Need for Visual Speech Recogntion.	CoRR	2023	DBLP DOI BibTeX RDF
24	Anuj Diwan, Ching-Feng Yeh, Wei-Ning Hsu, Paden Tomasello, Eunsol Choi, David Harwath, Abdelrahman Mohamed	Continual Learning for On-Device Speech Recognition Using Disentangled Conformers.	ICASSP	2023	DBLP DOI BibTeX RDF
24	Yunkee Chae, Junghyun Koo, Sungho Lee, Kyogu Lee	Exploiting Time-Frequency Conformers for Music Audio Enhancement.	ACM Multimedia	2023	DBLP DOI BibTeX RDF
24	Josh Belanich, Krishna Somandepalli, Brian Eoff, Brendan Jou	Multitask vocal burst modeling with ResNets and pre-trained paralinguistic Conformers.	CoRR	2022	DBLP DOI BibTeX RDF
24	Anuj Diwan, Ching-Feng Yeh, Wei-Ning Hsu, Paden Tomasello, Eunsol Choi, David Harwath, Abdelrahman Mohamed	Continual Learning for On-Device Speech Recognition using Disentangled Conformers.	CoRR	2022	DBLP DOI BibTeX RDF
24	Ye Bai, Jie Li, Wenjing Han, Hao Ni, Kaituo Xu, Zhuo Zhang, Cheng Yi, Xiaorui Wang	Parameter-Efficient Conformers via Sharing Sparsely-Gated Experts for End-to-End Speech Recognition.	CoRR	2022	DBLP DOI BibTeX RDF
24	David Ferro-Costas, Irea Mosquera-Lois, Antonio Fernández-Ramos	Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
24	Ye Bai, Jie Li, Wenjing Han, Hao Ni, Kaituo Xu, Zhuo Zhang, Cheng Yi, Xiaorui Wang	Parameter-Efficient Conformers via Sharing Sparsely-Gated Experts for End-to-End Speech Recognition.	INTERSPEECH	2022	DBLP DOI BibTeX RDF
24	Yongjian Mao, Ying Zeng, Hongqing Liu, Wenbin Zhu, Yi Zhou 0014	ICASSP 2022 L3DAS22 Challenge: Ensemble of Resnet-Conformers with Ambisonics Data Augmentation for Sound Event Localization and Detection.	ICASSP	2022	DBLP DOI BibTeX RDF
24	Joel Shor, Aren Jansen, Wei Han 0002, Daniel S. Park, Yu Zhang 0033	Universal Paralinguistic Speech Representations Using self-Supervised Conformers.	ICASSP	2022	DBLP DOI BibTeX RDF
24	Anikó Udvarhelyi, Stephane Rodde, Rainer Wilcken	ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
24	Louise U. Kurt, Milan A. Clasen, Marlon D. M. Santos, Eduardo S. B. Lyra, Luana O. Santos, Carlos H. I. Ramos, Diogo B. Lima, Fábio C. Gozzo, Paulo C. Carvalho	Characterizing protein conformers by cross-linking mass spectrometry and pattern recognition.	Bioinform.	2021	DBLP DOI BibTeX RDF
24	Joel Shor, Aren Jansen, Wei Han, Daniel S. Park, Yu Zhang	Universal Paralinguistic Speech Representations Using Self-Supervised Conformers.	CoRR	2021	DBLP BibTeX RDF
24	Pingchuan Ma 0001, Stavros Petridis, Maja Pantic	End-to-end Audio-visual Speech Recognition with Conformers.	CoRR	2021	DBLP BibTeX RDF
24	Huahuan Zheng, Wenjie Peng, Zhijian Ou, Jinsong Zhang	Advancing CTC-CRF Based End-to-End Speech Recognition with Wordpieces and Conformers.	CoRR	2021	DBLP BibTeX RDF
24	H. Shabeer Ali, P. Prajosh, K. Sreejith, M. Divya Lakshmanan	Conformers of a novel lipopeptide antibiotic, Kannurin inhibits SARS-Cov2 replication via interfering with RNA-dependent-RNA polymerase activation and function.	Int. J. Comput. Biol. Drug Des.	2021	DBLP DOI BibTeX RDF
24	Sara Ibrahim Omar, Meng Zhao, Rohith Vedhthaanth Sekar, Sahar Arbabi Moghadam, Jack A. Tuszynski, Michael T. Woodside	Modeling the structure of the frameshift-stimulatory pseudoknot in SARS-CoV-2 reveals multiple possible conformers.	PLoS Comput. Biol.	2021	DBLP DOI BibTeX RDF
24	David Ferro-Costas, Irea Mosquera-Lois, Antonio Fernández-Ramos	TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
24	Pingchuan Ma 0001, Stavros Petridis, Maja Pantic	End-To-End Audio-Visual Speech Recognition with Conformers.	ICASSP	2021	DBLP DOI BibTeX RDF
24	Erik M. Orján, András B. Nacsa, Gábor Czakó	Conformers of dehydrogenated glycine isomers.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
24	Andrea Basciu, Panagiotis I. Koukos, Giuliano Malloci, Alexandre M. J. J. Bonvin, Attilio Vittorio Vargiu	Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
24		Efficient End-to-End Speech Recognition Using Performers in Conformers.	CoRR	2020	DBLP BibTeX RDF
24	Álvaro Valdés, Rita Prosmiti	Quantum effects on the stability of the He5I2 van der Waals conformers.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
24	German P. Barletta, Marcia Anahi Hasenahuer, María Silvina Fornasari, Gustavo D. Parisi, Sebastian Fernandez Alberti	Dynamics fingerprints of active conformers of epidermal growth factor receptor kinase.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
24	Roland Tóbiás, Attila G. Császár, László Gyevi-Nagy, Gyula Tasi	Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
24	Chuancai Sun, Lijuan Zhu, Chao Zhang, Ce Song, Cuihong Wang, Meiling Zhang, Yaoming Xie, Henry F. Schaefer III	Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
24	Anna Theresa Cavasin, Alexander Hillisch, Felix Uellendahl, Sebastian Schneckener, Andreas H. Göller	Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water.	J. Chem. Inf. Model.	2018	DBLP DOI BibTeX RDF
24	Swapnil Mahajan, Yves-Henri Sanejouand	Jumping between protein conformers using normal modes.	J. Comput. Chem.	2017	DBLP DOI BibTeX RDF
24	Jirí Cerný, Paulína Bozíková, Bohdan Schneider	DNATCO: assignment of DNA conformers at dnatco.org.	Nucleic Acids Res.	2016	DBLP DOI BibTeX RDF
24	Sunghwan Kim 0002, Evan Bolton, Stephen H. Bryant	Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets.	J. Cheminformatics	2016	DBLP DOI BibTeX RDF
24	Robert W. Smith 0003, Britta Helwig, Adrie H. Westphal, Eran Pel, Maximilian Hörner, Hannes M. Beyer, Sophia L. Samodelov, Wilfried Weber, Matias D. Zurbriggen, Jan Willem Borst, Christian Fleck 0001	Unearthing the transition rates between photoreceptor conformers.	BMC Syst. Biol.	2016	DBLP DOI BibTeX RDF
24	Róbert Kurdi, Attila Táborosi, Claudia Zucchi, Gyula Pályi	Autosolvation: Architecture and Selection of Chiral Conformers in Alkylcobalt Carbonyl Molecular Clocks.	Symmetry	2014	DBLP DOI BibTeX RDF
24	Sunghwan Kim 0002, Evan Bolton, Stephen H. Bryant	Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis.	J. Cheminformatics	2012	DBLP DOI BibTeX RDF
24	Milind M. Deshmukh, Libero J. Bartolotti, Shridhar R. Gadre	Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers.	J. Comput. Chem.	2011	DBLP DOI BibTeX RDF
24	Sanliang Ling, Maciej Gutowski	SSC: A tool for constructing libraries for systematic screening of conformers.	J. Comput. Chem.	2011	DBLP DOI BibTeX RDF
24	Evan Bolton, Sunghwan Kim 0002, Stephen H. Bryant	PubChem3D: Similar conformers.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
24	Noel M. O'Boyle, Tim Vandermeersch, Christopher J. Flynn, Anita R. Maguire, Geoffrey R. Hutchison	Confab - Systematic generation of diverse low-energy conformers.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
24	Noel M. O'Boyle, Tim Vandermeersch, Geoffrey R. Hutchison	Confab - generation of diverse low energy conformers.	J. Cheminformatics	2011	DBLP DOI BibTeX RDF
24	Ahmet Bakan, Ivet Bahar	Computational Generation inhibitor-Bound Conformers of P38 Map Kinase and Comparison with Experiments.	Pacific Symposium on Biocomputing	2011	DBLP BibTeX RDF
24	Halvor S. Hansen, Philippe H. Hünenberger	Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water.	J. Comput. Chem.	2010	DBLP DOI BibTeX RDF
24	K. Shawn Watts, Pranav Dalal, Robert B. Murphy, Woody Sherman, Richard A. Friesner, John C. Shelley	ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers.	J. Chem. Inf. Model.	2010	DBLP DOI BibTeX RDF
24	Zoe E. Brain, Matthew A. Addicoat	Using Meta-Genetic Algorithms to tune parameters of Genetic Algorithms to find lowest energy Molecular Conformers.	ALIFE	2010	DBLP BibTeX RDF
24	Wenbo Yu 0002, Xuee Xu, Hongbao Li, Rui Pang, Kun Fang, Zijing Lin	Extensive conformational searches of 13 representative dipeptides and an efficient method for dipeptide structure determinations based on amino acid conformers.	J. Comput. Chem.	2009	DBLP DOI BibTeX RDF
24	Jamel Meslamani, François André, Michel Petitjean	Assessing the Geometric Diversity of Cytochrome P450 Ligand Conformers by Hierarchical Clustering with a Stop Criterion.	J. Chem. Inf. Model.	2009	DBLP DOI BibTeX RDF
24	Boaz Musafia, Hanoch Senderowitz	Bioactive Conformational Biasing: A New Method for Focusing Conformational Ensembles on Bioactive-Like Conformers.	J. Chem. Inf. Model.	2009	DBLP DOI BibTeX RDF
24	Roman J. Dorfman, Karl M. Smith, Brian B. Masek, Robert D. Clark	A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers.	J. Comput. Aided Mol. Des.	2008	DBLP DOI BibTeX RDF
24	Marcel L. Verdonk, Paul N. Mortenson, Richard J. Hall, Michael J. Hartshorn, Christopher W. Murray	Protein-Ligand Docking against Non-Native Protein Conformers.	J. Chem. Inf. Model.	2008	DBLP DOI BibTeX RDF
24	Héctor Marlosti Montiel Molina, César Millán-Pacheco, Nina Pastor, Gabriel del Rio	Computer-Based Screening of Functional Conformers of Proteins.	PLoS Comput. Biol.	2008	DBLP DOI BibTeX RDF
24	Veronika Kasalová, Wesley D. Allen, Henry F. Schaefer III, Eszter Czinki, Attila G. Császár	Molecular structures of the two most stable conformers of free glycine.	J. Comput. Chem.	2007	DBLP DOI BibTeX RDF
24	Stefan Günther, Christian Senger, Elke Michalsky, Andrean Goede, Robert Preissner	Representation of target-bound drugs by computed conformers: implications for conformational libraries.	BMC Bioinform.	2006	DBLP DOI BibTeX RDF
24	Zhi-Xiang Wang, Yong Duan	Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Φ, Ψ) energy maps and conformers in the gas phase, ether, and water.	J. Comput. Chem.	2004	DBLP DOI BibTeX RDF
24	Ilona Hudáky, Péter Hudáky, András Perczel	Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum model.	J. Comput. Chem.	2004	DBLP DOI BibTeX RDF
24	Majda Sekkal-Rahal, Nezha Sekkal, Dirk C. Kleb, Paul Bleckmann	Structures and energies of D-galactose and galabiose conformers as calculated by ab initio and semiempirical methods.	J. Comput. Chem.	2003	DBLP DOI BibTeX RDF
24	Miklos Feher, Jonathan M. Schmidt	Fuzzy Clustering as a Means of Selecting Representative Conformers and Molecular Alignments.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
24	Athanassios C. Tsipis, Constantinos A. Tsipis	Mechanistic aspects of the dehydration and dehydrohalogenation of halo-hydroxyformaldoxime conformers. A quantum chemical model study.	J. Comput. Chem.	2002	DBLP DOI BibTeX RDF
24	Constanza Cárdenas, Mateo Obregón, Eugenio-José Llanos, Eduardo Machado, Hugo-Javier Bohórquez, José-Luis Villaveces, Manuel-Elkin Patarroyo	Constructing a Useful Tool for Characterizing Amino Acid Conformers by Means of Quantum Chemical and Graph Theory Indices.	Comput. Chem.	2002	DBLP DOI BibTeX RDF
24	Luis Fernández Pacios, Pedro C. Gómez	Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine.	J. Comput. Chem.	2001	DBLP DOI BibTeX RDF
24	Allan D. Headley, Stephen D. Starnes	Theoretical analysis of fluoroglycine conformers.	J. Comput. Chem.	2000	DBLP DOI BibTeX RDF
24	Susan E. Barrows, Joey W. Storer, Christopher J. Cramer, Alfred D. French, Donald G. Truhlar	Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose.	J. Comput. Chem.	1998	DBLP DOI BibTeX RDF
24	Kui Zhang, Alice Chung-Phillips	Conformers of gaseous protonated glycine.	J. Comput. Chem.	1998	DBLP DOI BibTeX RDF
24	Fillmore Freeman, Choonsun Lee, Henry N. Po, Warren J. Hehre	Ab initio molecular orbital study of energies and conformers of 3, 4-dihydro-1, 2-dithiin, 3, 6-dihydro-1, 2-dithiin, 4H-1, 3-dithiin, and 2, 3-dihydro-1, 4-dithiin.	J. Comput. Chem.	1998	DBLP DOI BibTeX RDF
24	Traian Sulea, Ludovic Kurunczi, Tudor I. Oprea, Zeno Simon	MTD-ADJ: A multiconformational minimal topologic difference for determining bioactive conformers using adjusted biological activities.	J. Comput. Aided Mol. Des.	1998	DBLP DOI BibTeX RDF
24	András Perczel, Ödön Farkas, Imre G. Csizmadia	Peptide models XVI. The identification of selected HCO - L - SER - NH2 conformers via a systematic grid search using ab initio potential energy surfaces.	J. Comput. Chem.	1996	DBLP DOI BibTeX RDF
24	Hans-Joachim Böhm, Stefan Brode	Ab Initio SCF Calculations on Low-Energy Conformers of Cyclohexaglycine.	J. Comput. Chem.	1995	DBLP DOI BibTeX RDF
24	P. Duane Walker, Paul G. Mezey, Gerald M. Maggiora, Mark A. Johnson, James D. Petke	Application of the Shape Group Method to Conformation Processes: Shape and Conjugation Changes in the Conformers of 2-Phenyl Pyrimidine.	J. Comput. Chem.	1995	DBLP DOI BibTeX RDF
24	Jon Brunvoll, Bjørg N. Cyvin, Egil Brendsdal, Sven J. Cyvin	Computerized Enumeration of Staggered Alkane Conformers.	Comput. Chem.	1995	DBLP DOI BibTeX RDF
24	Martin R. Saunders, Hugo Alejandro Jiménez-Vázquez	Stochastic searches for lactone and cycloalkene conformers.	J. Comput. Chem.	1993	DBLP DOI BibTeX RDF
24	István Kolossváry, Wayne C. Guida	Compare Conformer: a program for the rapid comparison of molecular conformers based on interatomic distances and torsion angles.	J. Chem. Inf. Comput. Sci.	1992	DBLP DOI BibTeX RDF
22	Kimberly A. Reynolds, Vsevolod Katritch, Ruben Abagyan	Identifying conformational changes of the beta2 adrenoceptor that enable accurate prediction of ligand/receptor interactions and screening for GPCR modulators.	J. Comput. Aided Mol. Des.	2009	DBLP DOI BibTeX RDF	?2 Adrenoceptor, Agonist, Virtual ligand screening, GPCR, MMFF, Homology model, G-protein coupled receptor
22	Ashwin Srinivasan 0001, David Page, Rui Camacho, Ross D. King	Quantitative pharmacophore models with inductive logic programming.	Mach. Learn.	2006	DBLP DOI BibTeX RDF	Pharmacophore models, ILP, Statistical relational learning
22	Chantal T. Falzon, Feng Wang 0005	Conformational Processes in L-Alanine Studied Using Dual Space Analysis.	International Conference on Computational Science (3)	2006	DBLP DOI BibTeX RDF
22	Carlos A. M. Del Carpio, Mohamed Ismael, Eiichiro Ichiishi, Michihisa Koyama, Momoji Kubo, Akira Miyamoto	An Evolving Automaton for RNA Secondary Structure Prediction.	IJCNN	2006	DBLP DOI BibTeX RDF
22	Daniel Baum	Multiple Semi-flexible 3D Superposition of Drug-Sized Molecules.	CompLife	2005	DBLP DOI BibTeX RDF
22	William Maniatty, Thomas Caraco, Niles Lehman, Boleslaw K. Szymanski	Spatial Models of Persistence in RNA Worlds: Exploring the Origins of Life.	PPAM	2001	DBLP DOI BibTeX RDF