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Publication search results
found 37 matches
- 2023
- Goncagül Serdaroglu, Nesimi Uludag, Elvan Üstün:
An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations. Comput. Biol. Chem. 106: 107930 (2023) - Pavel V. Nikitin, G. R. Musina, A. L. Fayzullin, A. A. Bakulina, V. N. Nikolaev, V. P. Mikhailov, L. Werkenbark, M. Kjelin, D. Yu Usachev, P. S. Timashev:
Сell clusters isolation in glioblastomas and their functional and molecular characterization using new morphometric approaches. Comput. Biol. Medicine 164: 107322 (2023) - 2022
- Darinel Valencia-Marquez, Antonio Flores-Tlacuahuac, Alejandro J. García-Cuéllar, Luis A. Ricardez-Sandoval:
Computer aided molecular design coupled with molecular dynamics as a novel approach to design new lubricants. Comput. Chem. Eng. 156: 107523 (2022) - 2021
- Kuo-Hao Lee, Andrew D. Fant, Jiqing Guo, Andy Guan, Joslyn Jung, Mary Kudaibergenova, Williams E. Miranda, Therese Ku, Jianjing Cao, Soren Wacker, Henry J. Duff, Amy Hauck Newman, Sergei Yu Noskov, Lei Shi:
Toward Reducing hERG Affinities for DAT Inhibitors with a Combined Machine Learning and Molecular Modeling Approach. J. Chem. Inf. Model. 61(9): 4266-4279 (2021) - W. Rudolf Seitz, Casey J. Grenier, John Csoros, Rongfang Yang, Tianyu Ren:
Molecular Recognition: Perspective and a New Approach. Sensors 21(8): 2757 (2021) - 2020
- Nico Sanna, G. Morelli, Simone Orlandini, M. Tacconi, Isabella Baccarelli:
SCELib4.0: The new program version for computing molecular properties in the Single Center Approach. Comput. Phys. Commun. 248: 106970 (2020) - Aurelio Antelo-Collado, Ramón Carrasco-Velar, Nicolás García-Pedrajas, Gonzalo Cerruela García:
Maximum common property: a new approach for molecular similarity. J. Cheminformatics 12(1): 61 (2020) - 2019
- Ankur Chaudhuri, Nandagopal Hudait, Sibani Sen Chakraborty:
Pharmacophore modeling coupled with molecular dynamic simulation approach to identify new leads for meprin-β metalloprotease. Comput. Biol. Chem. 80: 292-306 (2019) - 2018
- Mochammad Arfin Fardiansyah Nasution, Erwin Prasetya Toepak, Ahmad Husein Alkaff, Usman Sumo Friend Tambunan:
Flexible docking-based molecular dynamics simulation of natural product compounds and Ebola virus Nucleocapsid (EBOV NP): a computational approach to discover new drug for combating Ebola. BMC Bioinform. 19-S(14): 137-149 (2018) - Jacquelyn S. Fetrow, Patricia C. Babbitt:
New computational approaches to understanding molecular protein function. PLoS Comput. Biol. 14(4) (2018) - 2016
- Mámon M. Hatmal, Shadi Jaber, Mutasem O. Taha:
Combining molecular dynamics simulation and ligand-receptor contacts analysis as a new approach for pharmacophore modeling: beta-secretase 1 and check point kinase 1 as case studies. J. Comput. Aided Mol. Des. 30(12): 1149-1163 (2016) - Esteban López-Camacho, María Jesús García-Godoy, José García-Nieto, Antonio J. Nebro, José Francisco Aldana Montes:
A New Multi-objective Approach for Molecular Docking Based on RMSD and Binding Energy. AlCoB 2016: 65-77 - 2015
- Peirong Chen, Simon Schönebaum, Thomas Simons, Dieter Rauch, Markus Dietrich, Ralf Moos, Ulrich Simon:
Correlating the Integral Sensing Properties of Zeolites with Molecular Processes by Combining Broadband Impedance and DRIFT Spectroscopy - A New Approach for Bridging the Scales. Sensors 15(11): 28915-28941 (2015) - 2013
- Christoph Steinbeck:
Review of "Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)" by Mikhail E Elyashberg, Antony Williams and Kirill Blinov. J. Cheminformatics 5: 29 (2013) - 2012
- Mahmoud ElHefnawi, Mohammad ElGamacy, Mohamed Fares:
Multiple virtual screening approaches for finding new Hepatitis c virus RNA-dependent RNA polymerase inhibitors: Structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors. BMC Bioinform. 13(S-17): S5 (2012) - Hanieh Mirzaei, Dima Kozakov, Dmitri Beglov, Ioannis Ch. Paschalidis, Sandor Vajda, Pirooz Vakili:
A new approach to rigid body minimization with application to molecular docking. CDC 2012: 2983-2988 - Alex N. Hegyi, Eli Yablonovitch:
Nanodiamond imaging: A new molecular imaging approach. EMBC 2012: 2639-2642 - 2011
- Kenta Yamada, Yoshiyuki Koyano, Takuya Okamoto, Toshio Asada, Nobuaki Koga, Masataka Nagaoka:
Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations. J. Comput. Chem. 32(14): 3092-3104 (2011) - 2009
- Nico Sanna, Isabella Baccarelli, G. Morelli:
SCELib3.0: The new revision of SCELib, the parallel computational library of molecular properties in the Single Center Approach. Comput. Phys. Commun. 180(12): 2544-2549 (2009) - Nico Sanna, Isabella Baccarelli, G. Morelli:
The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation. Comput. Phys. Commun. 180(12): 2550-2562 (2009) - Mouna Essabbah, Samir Otmane, Joan Hérisson, Malik Mallem:
A New Approach to Design an Interactive System for Molecular Analysis. HCI (4) 2009: 713-722 - 2008
- Erk Subasi, Cagatay Basdogan:
A New Haptic Interaction and Visualization Approach for Rigid Molecular Docking in Virtual Environments. Presence Teleoperators Virtual Environ. 17(1): 73-90 (2008) - 2007
- Manuel Urbano-Cuadrado, Jorge J. Carbó, Ana G. Maldonado, Carles Bo:
New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches: Application to Asymmetric Catalysis. J. Chem. Inf. Model. 47(6): 2228-2234 (2007) - Konstantinos Blekas, Isaac E. Lagaris:
Newtonian clustering: An approach based on molecular dynamics and global optimization. Pattern Recognit. 40(6): 1734-1744 (2007) - Ludwig G. Strauss, Leyun Pan, Dirk Koczan, Sven Klippel, Krzysztof Mikolajczyk, Cyrill Burger, Uwe Haberkorn, Klaus Schonleben, Hans-Jürgen Thiesen, Antonia Dimitrakopoulou-Strauss:
Fusion of Positron Emission Tomography (PET) and Gene Array Data: A New Approach for the Correlative Analysis of Molecular Biological and Clinical Data. IEEE Trans. Medical Imaging 26(6): 804-812 (2007) - 2006
- Nico Sanna, G. Morelli:
Erratum to "SCELib2: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach" [Computer Physics Communications 162 (2004) 51-78]. Comput. Phys. Commun. 175(7): 509 (2006) - 2004
- Nico Sanna, G. Morelli:
SCELib2: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach. Comput. Phys. Commun. 162(1): 51-78 (2004) - 2002
- Paulo Fernando Bruno Gonçalves, Hubert Stassen:
New approach to free energy of solvation applying continuum models to molecular dynamics simulation. J. Comput. Chem. 23(7): 706-714 (2002) - 2000
- Konrad Hinsen:
The molecular modeling toolkit: A new approach to molecular simulations. J. Comput. Chem. 21(2): 79-85 (2000) - Carol A. Baxter, Christopher W. Murray, Bohdan Waszkowycz, Jin Li, Richard A. Sykes, Richard G. A. Bone, Tim D. J. Perkins, William Wylie:
New Approach to Molecular Docking and Its Application to Virtual Screening of Chemical Databases. J. Chem. Inf. Comput. Sci. 40(2): 254-262 (2000)
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