Results 71 to 80 of about 58,860,686 (124)

Electronic effects on the stability of heteroleptic nickel(II) complexes with aromatic and aliphatic ligands. [PDF]

J Mol Model
de Miranda DB, André TR, Ferreira GB.
europepmc   +1 more source

Integrating Machine Learning and SHAP Analysis to Advance the Rational Design of Benzothiadiazole Derivatives with Tailored Photophysical Properties. [PDF]

J Chem Inf Model
Veríssimo RF, Matias PHF, Barbosa MR, Neto FOS, Neto BAD, de Oliveira HCB.   +5 more
europepmc   +1 more source

E-Volve: understanding the impact of mutations in SARS-CoV-2 variants spike protein on antibodies and ACE2 affinity through patterns of chemical interactions at protein interfaces. [PDF]

PeerJ, 2022
Dos Santos VP, Rodrigues A, Dutra G, Bastos L, Mariano D, Mendonça JG, Lobo YJG, Mendes E, Maia G, Machado KDS, Werhli AV, Rocha G, de Lima LHF, de Melo-Minardi R.   +13 more
europepmc   +1 more source

Computational insights into popsilicene as a new planar silicon allotrope composed of 5-8-5 rings. [PDF]

Sci Rep
Lima KAL, da Silva DA, Mendonça FLL, Gargano R, Ribeiro Junior LA.   +4 more
europepmc   +1 more source

Agreement between Framingham, Pooled Cohort Equations, and Globorisk-LAC in the Estimation of Cardiovascular Risk in Brazil, 2013. [PDF]

Arq Bras Cardiol
Fontenelle LF, Sarti TD, Quinte GC, Almeida APSC, Mill JG.   +4 more
europepmc   +1 more source

Self-assembled isomorphous 2D triangular networks: divergent magnetic relaxation in Co(ii) and Cu(ii). [PDF]

RSC Adv
Botelho LDG, Junior HCS, Guedes GP, Mariano DL, Gomes AM, Nunes WC, Marinho MV.   +6 more
europepmc   +1 more source

Nitration Mechanism of Aromatics: Lessons from Born-Oppenheimer Molecular Dynamics. [PDF]

ACS Phys Chem Au
Henrique FJFS, Esteves PM.
europepmc   +1 more source

Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations. [PDF]

J Mol Model
Sousa KKF, Barbosa ABS, Cardoso FJB, Silva JRA, Molfetta FA.   +4 more
europepmc   +1 more source

Applicability of Machine Learning Algorithms in Diagnosis of Atrial Fibrillation and LQTS by Electrocardiogram Interpretation: A Systematic Review. [PDF]

Arq Bras Cardiol
Nascimento PCGD, Martins MS, Improta-Caria AC, Aras Junior R.   +3 more
europepmc   +1 more source

Molecular Dynamics Insights into the Biodegradation of Synthetic Polymers by <i>Moniliophthora roreri</i> Cutinases. [PDF]

J Chem Inf Model
Damasceno de Oliveira MV, Calandrini G, da Silva de Souza CG, da Costa CHS, Skaf MS, Lameira J.   +5 more
europepmc   +1 more source