Prof. Bruno A. C. Horta

Prof. Dr. Bruno Araújo Cautiero Horta

Instituto de Química
Universidade Federal do Rio de Janeiro
Av. Athos da Silveira Ramos, 149
Centro de Tecnologia, Bloco A, Sala 609
21941-909, Cidade Universitária
Rio de Janeiro – RJ, Brazil



Bruno AC Horta has a degree in Chemistry from the Federal University of Juiz de Fora (2004) and a PhD degree from the Federal University of Rio de Janeiro (2008). He spent 3 years as a postdoc at ETH-Zurich in Switzerland (2011) and 1 year as a postdoc at EPFL in Switzerland (2012). From July 2012 to July 2014, he was a Professor at PUC-Rio working on a project financed by Petrobrás. Since August 2014, he works as a Professor at the Institute of Chemistry of the Federal University of Rio de Janeiro. He has experience in the fields of Organic Chemistry and Physical-Organic Chemistry, working mainly in the following subjects: Molecular modeling, molecular dynamics simulation, medicinal chemistry, drug carriers and stochastic optimization. He has reviewed several manuscripts for high-impact journals including Nature Communications, Journal of the American Chemical Society and Journal of Chemical Theory and Computation. He has contributed to the development of the GROMOS simulation package, MKTOP, MDWiz and pyPolyBuilder. He has recently developed a new family of GROMOS-compatible force fields (53a6oxy, 53a6oxy+a, 53a6oxy+d and 2016H66). In 2016, he has been awarded with the fellowship “Jovem Cientista do Nosso Estado” (FAPERJ).




Files and Links:

  • 2016H66 Force Field
  • pyPolyBuilder: building-block based topology builder compatible with GROMOS and Gromacs
  • MKTOP: generates topology files for GROMACS, with the force fields OPLS-AA and AMBER03.
  • MDWiz: the free solution for interconversion of simulation file formats
  • Supplementary files: Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes? 2. A systematic study considering different chain lengths



de Sousa Rodrigues, FA; Gonçalves, YMH; Horta, BAC; da Silva Santos, I; Silva, BV; D’Elia, E. Experimental and theoretical studies of isonitrosoacetanilides derivatives as corrosion inhibitors for mild steel in 1 mol L−1 HCl. J. Mol. Struct. (In Press).

da Silva, GCQ; Oliveira, FG; de Souza, WF; de Oliveira, MCK; Esteves, PM; Horta, BAC
Effects of paraffin, fatty acid and long alkyl chain phenol on the solidification of n-hexadecane under harsh subcooling condition: A molecular dynamics simulation study. FUEL, 285, 119029, 2021.

Farias, AB; Candiotto, G; Siragusa, L; Goracci, L; Cruciani, G; Oliveira, ERA; Horta, BAC
Targeting Nsp9 as an anti-SARS-CoV-2 strategy. New J. Chem. (in press), 2021.

Ramos, MC; Quoika, PK; Horta, VAC; Dias, DM; Costa, EG; do Amaral, JLM; Ribeiro, LM; Liedl, KR; Horta; BAC
pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules. J. Chem. Inf. Model. (in press), 2021.

Ramos, MC; Horta, BAC
Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field. J. Chem. Inf. Model. 61, 987, 2021.


van Gunsteren, WF; Daura, X; Fuchs, PFJ; Hansen, N; Horta, BAC; Hünenberger, PH; Mark, AE; Pechlaner, M; Riniker, S; Oostenbrink, C
On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues. ChemPhysChem (in press), 2020.

Kashefolgheta, S; Oliveira, MP; Rieder, SR; Horta, BAC; Acree Jr, WE; Hünenberger, PH
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies. J. Chem. Theory Comput. 16, 7556, 2020.

Oliveira, MP; Andrey, M; Rieder, SR; Kern, L; Hahn, DF; Riniker, S; Horta, BAC; Hünenberger, PH
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes. J. Chem. Theory Comput.  16, 7525, 2020.

da Silva, GCQ; Silva, GM; Tavares, FW; Fleming, FP; Horta, BAC
Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes? J. Mol. Model. 26, 296, 2020.

Candiotto, C; Giro, R; Horta, BAC; Rosselli, FP; de Cicco, M; Achete, CA; Cremona, M; Capaz, RB
Emission redshift in DCM2-doped Alq 3 caused by nonlinear Stark shifts and Förster-mediated exciton diffusion. Phys. Rev. B 102, 235401, 2020.

dos Santos, TJP; Abreu, CRA; Horta, BAC; Tavares, FW
Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: an evaluation of the finite-size effect and a comparison of force fields. J. Supercrit. Fluids 155, 104639/1-104639/9, 2020.

Simões, TRG; do Pim, WD; Metz, KC; Ribeiro, MA; Valente, DCA; Cardozo, TM; Pinheiro, CB; Pedroso, EF; Horta, BAC; Pereira, CLM; de Souza, GP; Stumpf, HO
Dinuclear copper(II) complexes containing oxamate and blocking ligands: Crystal structure, magnetic properties and DFT calculations. New. J. Chem. 44, 2597-2608, 2020.

Pannuzzo, M; Horta, BAC; La Rosa, C; Decuzzi, P
Predicting the miscibility and rigidity of PLGA/PEG blends via molecular dynamics simulations. Macromolecules, 53, 3643-3654, 2020.

da Silva, GCQ; Giro, R; Neumann, RF; Horta, BAC; Engel, M; Steiner, M
Effects of additives on oil displacement in nanocapillaries: a mesoscale simulation study. J. Mol. Liq. 312, 112953, 2020.

Carvalho, BBPP; Amaral, AAP; de Castro, PP; Ferreira, FCM; Horta, BAC; Amarante, GW.
On the Development of a Nucleophilic Methylthiolation Methodology. Org. Biomol. Chem. 2020 (in press)


Póvoa, RCBL; Koshiyama, AS; Dias, DM; Souza, PL; Horta, BAC
Unimodal optimization using a genetic-programming-based method with periodic boundary conditions. Genet. Program Evol. M. (online), 2019.

Batista, GMF; De Castro, PP; Carpanez, AG; Horta, BAC; Amarante, GW
gem-Dichlorocyclopropanation of dicarbonyl derivatives. Chem. Eur. J. 25, 16555-16563, 2019.

Gonçalves, YMH; Senac, C; Fuchs, PFJ; Hünenberger, PH; Horta, BAC
Influence of the treatment of non-bonded interactions on thermodynamic and transport properties of pure liquids calculated using the 2016H66 force field. J. Chem. Theory Comput. 15, 1806-1826, 2019.

Ramos, MC; Horta, VAC; Horta, BAC
Molecular dynamics simulations of PAMAM and PPI dendrimers using the GROMOS-compatible 2016H66 forcefield. J. Chem. Inf. Model. 59, 1444-1457, 2019.


da Silva, GC; Cardozo, TM; Amarante, GW; Abreu, CRA; Horta, BAC
Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations. Phys. Chem. Chem. Phys. 20, 21988-21998, 2018.

Melo, IL; Lube, LM; Terra, WS; Fernandes, C; Matos, CRR; Franco, RWA; Resende, JALC; Valente, DCA; Horta, BAC; Cardozo, TM; Horn Jr., A
Experimental and theoretical studies of a greener catalytic system for cyclohexane chlorination promoted by trichloroisocyanuric acid and a copper(II) compound. Appl. Catal. A 562, 150-158, 2018.

Póvoa, RCBL; Koshiyama, AS; Dias, DM; Souza, PL; Horta, BAC
Multi-modal optimization by multi-gene genetic programming. IEEE Congress on Evolutionary Computation, 2172-2179, 2018. [conference paper]

Sueges, NS; Rodriguez, AA; Diederichs, CC; de Souza, SP; Leão, RAC; Miranda, LSM; Horta, BAC; Pedraza, SF; de Carvalho, OV; Pais, KC; Terra, JHC; de Souza, ROMA
Continuous-flow synthesis of (R)-propylene carbonate: an important intermediate in the synthesis of tenofovir. Eur. J. Org. Chem. 2018, 2931-2938, 2018.

da Silva, RP; Ambrósio, MFS; Piovesan, LA; Freitas, MCR; de Aguiar, DLM; Horta, BAC; Epprecht, E; San Gil, RAS; Visentin, LC
New solvatomorphic form of dexamethasone acetate monohydrate (DEX-II). J. Pharm. Sci. 107, 672-681, 2018.


Senac, C; Urbach, W; Kurtisovski, E; Hünenberger, PH; Horta, BAC; Taulier, N; Fuchs, PFJ
Simulating bilayers of nonionic CiEj surfactants with the GROMOS-compatible 2016H66 force field. Langmuir 33, 10225-10238, 2017.

Oliveira, ERA; de Alencastro, RB; Horta, BAC
New insights into flavivirus biology: the influence of pH over interactions between prM and E proteins. J. Comput. Aided Mol. Des. 31, 1009-1019, 2017.

Tavara, EGM; Vellasco, MMBR; Horta, BAC; Custodio, FL
Feature importance calculation and protein quality assessment on the decoy discrimination problem. 2017 International Joint Conference on Neural Networks (IJCNN) [conference paper]

David, KS; Oliveira, ERA; Horta, BAC; Valente, AP; de Paula, VS
Insights into chemokine ligand 2 – chemokine receptor 2 molecular recognition: a step forward towards anti-chemotactic agents. Biochemistry 56, 3197-3210, 2017 .

Oliveira, ER; Mohana-Borges, R; de Alencastro, RB; Horta, BAC
The flavivirus capsid protein: Structure, function and perspectives towards drug design. Virus Res. 227, 115-123, 2017.

Pereira, AA; Pereira, AS; de Mello, AC; Carpanez, AG; Horta, BAC; Amarante, GW
Methylsulfenylation of electrophilic carbons: Reaction development, scope, and mechanism. Eur. J. Org. Chem. 2017, 1578-1582, 2017.


Oliveira, ERA; de Alencastro, RB; Horta, BAC
The mechanism by which P250L mutation impairs flavivirus-NS1 dimerization: an investigation based on molecular dynamics simulations. Eur. Biophys. J. 45, 573-580, 2016.

Horta, BAC; Merz, PT; Fuchs, PFJ; Dolenc, J; Riniker, S; Hünenberger, PH
A GROMOS-compatible force field for small organic molecules in the condensed phase: The 2016H66 parameter set. J. Chem. Theory Comput. 12, 3825-3850, 2016.

Collazos, SO; Gonçalves, YMH; Horta, BAC; Picciani, PHS; Louro, SRW; Oliveira Jr, ON; Pimentel, AS
Langmuir films and Mechanical Properties of Polyethyleneglycol Fatty Acid Esters at the Air-Water Interface. Coll. Surf. A 498, 50-57, 2016.


Bellini, RG; Guimarães, AP; Pacheco, MAC; Dias, DM; Furtado, VR; de Alencastro, RB; Horta, BAC
Association of the anti-tuberculosis drug rifampicin with a PAMAM dendrimer. J. Mol. Graph. Model. 60, 34-42, 2015.

de Miranda, AS; Simon, RC; Grischek, B; de Paula, GC; Horta, BAC; de Miranda, LSM; Kroutil, W; Kappe, CO; de Souza, ROMA
Chiral chlorohydrins from the biocatalyzed reduction of chloroketones: chiral building blocks for antiretroviral drugs. ChemCatChem 7, 984-992, 2015.

Laner, M; Horta, BAC; Hünenberger, PH
Long-timescale motions in glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulation. J. Mol. Graph. Model. 55, 48-64, 2015.


Laner, M; Horta, BAC; Hünenberger, PH
Effect of the cosolutes trehalose and methanol on the equilibrium and phase-transition properties of glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulations. Eur. Biophys. J. Biophys. Lett. 43, 517-544, 2014.

Campomanes, P; Neri, M; Horta, BAC; Roehrig, UF; Vanni, S; Tavernelli, I; Röthlisberger, U
Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle. J. Am. Chem. Soc. 136, 3842-3851, 2014.

Rusu, VH; Horta, VAH; Horta, BAC; Lins, RD; Baron R
MDWiZ: A platform for the automated translation of molecular dynamics simulations. J. Mol. Graph. Model. 48, 80, 2014.


Laner, M; Horta, BAC; Hünenberger, PH
Phase-transition properties of glycerol-monopalmitate lipid bilayers investigated by molecular dynamics simulation: influence of the system size and force-field parameters. Mol. Sim. 39, 563, 2013.


Fuchs, PFJ; Hansen, HS; Hünenberger, PH; Horta, BAC
A GROMOS parameter set for vicinal diether functions: properties of polyethyleneoxide and polyethyleneglycol. J. Chem. Theory Comput. 8, 3943, 2012.

Horta, BAC; Lin, Z; Huang, W; Riniker, S; van Gunsteren, WF; Hünenberger, PH
Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two β-peptides in methanol. J. Comput. Chem. 33, 1907, 2012.

Riniker, S; Horta, BAC; Thijssen, B; Gupta, S; van Gunsteren, WF; Hünenberger, PH
Temperature dependence of the dielectric permittivity of acetic acid, propionic acid and their methyl esters: A molecular dynamics simulation study. ChemPhysChem 13, 1182-1190, 2012.

Kunz, APE; Allison, J.; Geerke, DP; Horta, BAC; Hünenberger, PH; Riniker, S; Schmid, N; van Gunsteren, WF
New functionalities in the GROMOS biomolecular simulation software. J. Comput. Chem. 33, 340, 2012.


Eichenberger, AP; Allison, J.; Dolenc, J; Geerke, DP; Horta, BAC; Meier, K; Oostenbrink, C; Schmid, N; Steiner, D; Wang, D; van Gunsteren, WF
The GROMOS++ software for the analysis of biomolecular simulation trajectories. J. Chem. Theory Comput. 7, 3379, 2011.

Hoelz, LVB; Ribeiro, AAST; Bernardi, R; Horta, BAC; Araújo, JQ; Albuquerque, MG; Silva, JFM; Pascutti, P; Alencastro, RB
The role of helices 5 and 6 on the human β1-adrenoceptor activation mechanism. Mol. Sim. 38, 236, 2011.

Hoelz, LVB; Bernardi, R; Horta, BAC; Araújo, JQ; Albuquerque, MG; Silva, JFM; Pascutti, P; Alencastro, RB
Dynamical behaviour of the human β1-adrenoceptor under agonist binding. Mol. Sim. 37, 907, 2011.

Horta, BAC; Hünenberger, PH
Enantiomeric segregation in the gel phase of lipid bilayers. J. Am. Chem. Soc. 133, 8464, 2011.

Horta, BAC; Alencastro, RB
Structural and dynamic effects of changing the pattern of disulfide bonds in the vascular endothelial growth factor. Rev. Virtual Quim. 3, 37, 2011.

Horta, BAC; Fuchs, PFJ; van Gunsteren, WF; Hünenberger, PH
New interaction parameters for oxygen compounds in the GROMOS force field: improved pure-liquid and solvation properties for alcohols, ethers, aldehydes, ketones, carboxylic acids and esters. J. Chem. Theory Comput. 7, 1016, 2011.


Horta, BAC; Perić-Hassler, L; Hünenberger, PH
Interaction of the disaccharides trehalose and gentiobiose with lipid bilayers: A comparative molecular dynamics study. J. Mol. Graph. Model. 29, 331, 2010.

Horta, BAC; De Vries, AH; Hünenberger, PH
Simulating the transition between gel and liquid-crystal phases of lipid bilayers: dependence of the transition temperature on the hydration level. J. Chem. Theory. Comput. 6, 2488, 2010.

Hoelz, LVB; Horta, BAC; Araújo, JQ; Albuquerque, MG, Alencastro, RB; Silva, JFM
Quantitative structure-activity relationship of antioxidant phenolic compounds. J. Chem. Pharm. Res. 2, 291, 2010.


Horta, BAC; Sodero, ACR; Alencastro, RB
Investigating the differential activation of vascular endothelial growth factor (VEGF) receptors. J. Mol. Graph. Model. 28, 287, 2009.

Silva, BV; Horta, BAC; Alencastro, RB; Pinto, AC
Kinase protein: structural features and chemical inhibitors. Química Nova, 32, 453, 2009.


Horta, BAC; Cirino, JJV; Alencastro, R B
On the Structure, interactions, and dynamics of bound vascular endothelial growth factor. J. Mol. Graph. Model. 26, 1091, 2008.

Ribeiro, AAST; Horta, BAC; Alencastro, RB
MKTOP: A program for automatic construction of molecular topologies. J. Braz. Chem. Soc. 19, 1433, 2008.

Miranda, J; Silva, CJ; Moura, L.; Herbst, M; Horta, BAC; Alencastro, RB; Albuquerque, M
Deamination process in the formation of a copper(II) complex with glutamic acid and a new ligand derived from guanidinoacetic acid: Synthesis, characterization, and molecular modeling studies. Polyhedron, 27, 2386, 2008.

Horta, BAC; Cirino, JJV; Alencastro, RB
Dynamical behavior of the vascular endothelial growth factor: Biological implications. Proteins, 67, 517, 2007. With erratum: Proteins, 70, 307, 2008.


Chou, TF; Tikh, IB; Horta, BAC; Gosh, B; Alencastro, RB; Wagner, CR
Engineered monomeric human histidine triad nucleotide binding protein 1 (hHint1) hydrolyzes fluorogenic acyl adenylate and LysRS generated lysyl-adenylate. J. Biol. Chem. 282, 15137, 2007.


Esteves, PM; Araujo, CL; Horta, BAC; Alvarez, LJ; Zicovich-Wilson, CM; Ramirez-Solis, A
The isobutylene-isobutane alkylation process in liquid HF revisited. J. Phys. Chem. B, 109, 12946, 2005.