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Found 98,604 results

Filters: computational simulation

Retraction Note: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for HS gas applications: intuition from computational study.
Innocent Benjamin, Hitler Louis, Festus O Ogungbemiro, Daniel C Agurokpon, Bassey O Ekpong, Terkumbur E Gber, Anthony M S Pembere
Sci Rep. Aug 21, 2024.14(1):19379 Electronic
Source:PubMed
PMID: 39169094 doi:10.1038/s41598-024-70290-0
Corrigendum to "" [Heliyon Vol. 9, Iss. 1, January 2023, Article e12599].
Henry O Edet, Hitler Louis, Terkumbur E Gber, Precious S Idante, Precious S Idante, ThankGod C Egemonye, Providence B Ashishie, Emmanuella E Oyo-Ita, Innocent Benjamin, Adedapo S Adeyinka
Heliyon. Dec 15, 2024.10(23):e40199 Electronic-eCollection
Source:PubMed
PMID: 39759866 doi:10.1016/j.heliyon.2024.e40199
Structural predictions of neurobiologically relevant G-protein coupled receptors and intrinsically disordered proteins.
Giulia Rossetti, Domenica Dibenedetto, Vania Calandrini, Alejandro Giorgetti, Paolo Carloni
Arch Biochem Biophys. Sep 15, 2015.582:91-100 Print-Electronic
Source:PubMed
PMID: 25797436 doi:10.1016/j.abb.2015.03.011
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds.
Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano Eligio Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari
Nat Nanotechnol. 03, 2018.13(3):246-252 Print-Electronic
Source:PubMed
PMID: 29410499 doi:10.1038/s41565-017-0035-5
Simulation Model of Bacterial Resistance to Antibiotics Using Individual-Based Modeling.
Joonyeon Park, Myeongji Cho, Hyeon S Son
J Comput Biol. 09, 2018.25(9):1059-1070 Print-Electronic
Source:PubMed
PMID: 29927616 doi:10.1089/cmb.2018.0064
StreaMD: Advanced analysis of molecular dynamics using R.
Maximilian J Dombrowsky, Sven Jager, Benjamin Schiller, Benjamin E Mayer, Sebastian Stammler, Kay Hamacher
J Comput Chem. 08 05, 2018.39(21):1666-1674 Print-Electronic
Source:PubMed
PMID: 29665022 doi:10.1002/jcc.25197
Ergonomists as designers: computational modelling and simulation of complex socio-technical systems.
Matthew C Davis, Helen P N Hughes, Alison McKay, Mark A Robinson, C Natalie van der Wal
Ergonomics. Aug, 2020.63(8):938-951 Print-Electronic
Source:PubMed
PMID: 31617469 doi:10.1080/00140139.2019.1682186
Molecular Dynamics Simulation as a Promising Approach for Computational Study of Liquid Crystal-based Aptasensors
Zahraee, H.; Arab, S. S.; Khoshbin, Z.; Taghdisi, S. M.; Abnous, K.
biorxiv. 2024-01-02. Preprint
Source:biorxiv
PPRID: 10.1101/2022.11.19.517204v2 doi:NA
Molecular Dynamics Simulation as a Promising Approach for Computational Study of Liquid Crystal-based Aptasensors
Zahraee, H.; Khoshbin, Z.; Taghdisi, S. M.; Abnous, K.
biorxiv. 2022-11-21. Preprint
Source:biorxiv
PPRID: 10.1101/2022.11.19.517204v1 doi:NA
Synthesis of Boriranes by Double Hydroboration Reactions of N-Heterocyclic Carbene Boranes and Dimethyl Acetylenedicarboxylate.
Timothy R McFadden, Cheng Fang, Steven J Geib, Everett Merling, Peng Liu, Dennis P Curran
J Am Chem Soc. 02 08, 2017.139(5):1726-1729 Print-Electronic
Source:PubMed
PMID: 28106381 doi:10.1021/jacs.6b09873
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