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Molecular Modelling in Bioactive Peptide Discovery and Characterisation [PDF]

Biomolecules
Molecular modelling is a vital tool in the discovery and characterisation of bioactive peptides, providing insights into their structural properties and interactions with biological targets.
Clement Agoni, Hansel Gomez, Patrick Brendan Timmons   +2 more
exaly   +3 more sources

Molecular Modelling for Reactor Design

Annual Review of Chemical and Biomolecular Engineering, 2018
Chemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and ...
Frerich J Keil
exaly   +2 more sources

2023 Roadmap on molecular modelling of electrochemical energy materials

Journal of Physics: Energy, 2023
New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as ...
Chao Zhang, Jun Cheng, Yiming Chen, Maria K. Y. Chan, Qiong Cai, Rodrigo P Carvalho, C. Marchiori, D. Brandell, C. Araujo, Ming Chen, Xiangyu Ji, Guang Feng, Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne, Toshihiko Mandai, Tomooki Hosaka, Mirna Alhanash, P. Johansson, Yunze Qiu, Hai-Ting Xiao, Michael H. Eikerling, Ryosuke Jinnouchi, Marko M. Melander, G. Kastlunger, A. Bouzid, Alfredo Pasquarello, Seung-Jae Shin, Minho M. Kim, Hyungjun Kim, Kathleen A. Schwarz, R. Sundararaman   +31 more
semanticscholar   +1 more source

Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities.

Physical Chemistry, Chemical Physics - PCCP, 2023
This manuscript provides an overview of the current state of the art in terms of the molecular modelling of the thermophysical properties of fluids. It is intended to manage the expectations and serve as guidance to practising physical chemists, chemical
M. Tillotson, Nikolaos I. Diamantonis, C. Buda, L. Bolton, E. A. Müller   +4 more
semanticscholar   +1 more source

Improving the Path to Obtain Spectroscopic Parameters for the PI3K—(Platinum Complex) System: Theoretical Evidences for Using ¹⁹⁵Pt NMR as a Probe

Magnetochemistry, 2023
The absence of adequate force field (FF) parameters to describe certain metallic complexes makes new and deeper analyses impossible. In this context, after a group of researchers developed and validated an AMBER FF for a platinum complex (PC) conjugated ...
Taináh M. R. Santos, Gustavo A. Andolpho, Camila A. Tavares, Mateus A. Gonçalves, Teodorico C. Ramalho   +4 more
doaj   +1 more source

MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer’s Disease

Pharmaceuticals, 2023
Early phase diagnosis of human diseases has still been a challenge in the medicinal field, and one of the efficient non-invasive techniques that is vastly used for this purpose is magnetic resonance imaging (MRI).
Rodrigo Mancini Santos, Camila Assis Tavares, Taináh Martins Resende Santos, Hassan Rasouli, Teodorico Castro Ramalho   +4 more
doaj   +1 more source

Design, synthesis, anticancer evaluation, and molecular modelling studies of novel tolmetin derivatives as potential VEGFR-2 inhibitors and apoptosis inducers

Journal of Enzyme Inhibition and Medicinal Chemistry, 2021
Novel tolmetin derivatives 5a–f to 8a–c were designed, synthesised, and evaluated for antiproliferative activity by NCI (USA) against a panel of 60 tumour cell lines.
Asmaa E. Kassab, E. M. Gedawy, M. Hamed, A. Doghish, R. Hassan   +4 more
semanticscholar   +1 more source

Esterase Activity of Serum Albumin Studied by 1H NMR Spectroscopy and Molecular Modelling

International Journal of Molecular Sciences, 2021
Serum albumin possesses esterase and pseudo-esterase activities towards a number of endogenous and exogenous substrates, but the mechanism of interaction of various esters and other compounds with albumin is still unclear.
D. A. Belinskaia, P. Voronina, M. Vovk, V. Shmurak, A. A. Batalova, R. Jenkins, N. Goncharov   +6 more
semanticscholar   +1 more source

Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study

Chemical Physics Impact, 2023
Stability of (CeO2)n0,±1(n=1-3) clusters and adsorption of CO and H2O as well as co-adsorption of CO/H2O species on the same clusters are studied using M06L/def2TZVPP level of theory. We have considered this study as this fundamental investigation may be
Partha Pratim Churi, Nishant Biswakarma, Dikshita Dowerah, Shilpa Neog, Plaban Jyoti Sarma, Nand Kishor Gour, Ramesh Chandra Deka   +6 more
doaj   +1 more source

An Application of InterCriteria Analysis Approach to Assess the AMMOS Software Platform Outcomes

Biomath, 2022
The experimental procedures of drug design, proven to be time-consuming and costly, are successfully complemented with computer-aided (in silico) approaches nowadays.
Dessislava Jereva, Maria Angelova, Ivanka Tsakovska, Petko Alov, Ilza Pajeva, Maria Miteva, Tania Pencheva   +6 more
doaj   +1 more source