List of works - Gerd B Rocha

3-Hydroxy-2-methylene-3-(4-nitrophenylpropanenitrile): A new highly active compound against epimastigote and trypomastigote form of Trypanosoma cruzi.

scientific article published on July 2010

A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers

scientific article published on 10 May 2021

Determining the Relative Binding Affinity of Ricin Toxin A Inhibitors by Using Molecular Docking and Nonequilibrium Work

scientific article published on 25 May 2018

Efficacy of the semiempirical sparkle model as compared to ECP ab-initio calculations for the prediction of ligand field parameters of europium (III) complexes

article

Efficient synthesis of 16 aromatic Morita-Baylis-Hillman adducts: Biological evaluation on Leishmania amazonensis and Leishmania chagasi.

scientific article published on 19 September 2010

Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors

scientific article published on 10 January 2020

GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations.

scientific article published on 13 August 2012

GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems

scientific article published on 22 October 2020

Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations

scientific article published on 08 February 2006

Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III)

NAMD goes quantum: an integrative suite for hybrid simulations

scientific article published on 26 March 2018

PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules

scientific article published on 13 November 2020

Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexes.

scientific article published in October 2013

RM1 Model for the Prediction of Geometries of Complexes of the Trications of Eu, Gd, and Tb

scientific article published on 25 June 2014

RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

scientific article (publication date: 30 July 2006)

Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems

scientific article published on 20 January 2020

Semiempirical quantum chemistry model for the lanthanides: RM1 (Recife Model 1) parameters for dysprosium, holmium and erbium.

scientific article published on 31 January 2014

Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu(III), Gd(III), and Tb(III).

scientific article

Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes

scientific article published on 01 January 2006

Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes

scientific article published on 01 July 2007

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials.

scientific article published on August 2013

Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations.

scientific article published on 17 January 2013

Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods.

scientific article published on 30 November 2017

Structure modeling of trivalent lanthanum and lutetium complexes: Sparkle/PM3

scientific article published on 17 May 2007

Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors

scientific article published on 08 October 2020

List of works by Gerd B Rocha