Carlos Alemán

Publication Activity (10 Years)

Years Active: 1992-2022
Publications (10 Years): 1

Top Topics

Complexity Analysis

Design Requirements

Model Driven Engineering

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

Didac Martí, Carlos Alemán, Jon Ainsley, Oscar Ahumada, Juan Torras
IgG1-b12-HIV-gp120 Interface in Solution: A Computational Study. J. Chem. Inf. Model. 62 (2) (2022)
David Zanuy, Francisco J. Sayago, Guillem Revilla-López, Gema Ballano, Lilach Agemy, Venkata Ramana Kotamraju, Ana I. Jiménez, Carlos Cativiela, Ruth Nussinov, April M. Sawvel, Galen Stucky, Erkki Ruoslahti, Carlos Alemán
Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing. J. Comput. Aided Mol. Des. 27 (1) (2013)
David Curcó, David Zanuy, Ruth Nussinov, Carlos Alemán
A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: Application to peptides. J. Comput. Chem. 32 (4) (2011)
Guillem Revilla-López, Ana I. Jiménez, Carlos Cativiela, Ruth Nussinov, Carlos Alemán, David Zanuy
Conformational Profile of a Proline-Arginine Hybrid. J. Chem. Inf. Model. 50 (10) (2010)
Julien Preat, Francisco Rodríguez-Ropero, Juan Torras, Oscar Bertran, David Zanuy, Carlos Alemán
Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s. J. Comput. Chem. 31 (8) (2010)
David Zanuy, Gema Ballano, Ana I. Jiménez, Jordi Casanovas, Nurit Haspel, Carlos Cativiela, David Curcó, Ruth Nussinov, Carlos Alemán
Protein Segments with Conformationally Restricted Amino Acids Can Control Supramolecular Organization at the Nanoscale. J. Chem. Inf. Model. 49 (7) (2009)
Francisco Rodríguez-Ropero, Jordi Casanovas, Carlos Alemán
calculations on pi-stacked thiophene dimer, trimer, and tetramer: Structure, interaction energy, cooperative effects, and intermolecular electronic parameters. J. Comput. Chem. 29 (1) (2008)
Francisco Rodríguez-Ropero, David Zanuy, Jordi Casanovas, Ruth Nussinov, Carlos Alemán
Application of 1-Aminocyclohexane Carboxylic Acid to Protein Nanostructure Computer Design. J. Chem. Inf. Model. 48 (2) (2008)
Francisco Rodríguez-Ropero, David Zanuy, Carlos Alemán
Molecular dynamics of a calix[4]arene-containing polymer in dichloromethane solution: Ability of the solvent molecules to fill the cavity of the macrocycle. J. Comput. Chem. 29 (8) (2008)
David Curcó, Carlos Alemán
Computational tool to model the packing of polycyclic chains: Structural analysis of amorphous polythiophene. J. Comput. Chem. 28 (10) (2007)
David Curcó, Carlos Alemán
Coarse-graining: A procedure to generate equilibrated and relaxed models of amorphous polymers. J. Comput. Chem. 28 (12) (2007)
David Curcó, Francisco Rodríguez-Ropero, Carlos Alemán
Force-field parametrization of retro-inverso modified residues: Development of torsional and electrostatic parameters. J. Comput. Aided Mol. Des. 20 (1) (2006)
David Curcó, Jordi Casanovas, Marc Roca, Carlos Alemán
A method for generating reliable atomistic models of amorphous polymers based on a random search of energy minima. Comput. Phys. Commun. 169 (1-3) (2005)
David Curcó, Carlos Alemán
Performance of SuSi: A method for generating atomistic models of amorphous polymers based on a random search of energy minima. J. Comput. Chem. 25 (6) (2004)
David Curcó, David Zanuy, Carlos Alemán
EVEBAT: A fast strategy for the examination of the empty space in polymer matrices. J. Comput. Chem. 24 (10) (2003)
David Zanuy, Carlos Alemán, Manuel Laso, Sebastián Muñoz-Guerra
Thermally induced phase transition in helical comblike poly(-peptide)s: An atomistic simulation. J. Comput. Chem. 24 (6) (2003)
Salvador León, David Zanuy, Carlos Alemán
Influence of the presence of small gas molecules in the structure of comblike polyacrylates: A Monte Carlo study. J. Comput. Chem. 23 (7) (2002)
Salvador León, Carlos Alemán, Francesc Escalé, Manuel Laso
MCDP: an advanced tool to simulate comb-like polymers. J. Comput. Chem. 22 (2) (2001)
Adriana M. Namba, Salvador León, Gil Valdo José da Silva, Carlos Alemán
Force-field parametrization and molecular dynamics simulations of p-menthan-3, 9-diols: a family of amphiphilic compounds derived from terpenoids. J. Comput. Aided Mol. Des. 15 (3) (2001)
Carlos Alemán, Jordi Casanovas, Sérgio Emanuel Galembeck
PAPQMD parametrization of molecular systems with cyclopropyl rings: Conformational study of homopeptides constituted by 1-aminocyclopropane-1-carboxylic acid. J. Comput. Aided Mol. Des. 12 (3) (1998)
F. Javier Luque, Margarida Bachs, Carlos Alemán, Modesto Orozco
Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4. J. Comput. Chem. 17 (7) (1996)
Jordi Casanovas, Carlos Alemán
-helix conformations in dehydroalanine oligopeptides. J. Comput. Aided Mol. Des. 8 (4) (1994)
Carlos Alemán, F. Javier Luque, Modesto Orozco
A new scaling procedure to correct semiempirical MEP and MEP-derived properties. J. Comput. Aided Mol. Des. 7 (6) (1993)
Carlos Alemán, Juan Jesús Pérez
SCF-MO study of the polyglycine II structure. J. Comput. Aided Mol. Des. 7 (2) (1993)
Carlos Alemán, F. Javier Luque, Modesto Orozco
Suitability of the PM3-derived molecular electrostatic potentials. J. Comput. Chem. 14 (7) (1993)
Carlos Alemán, Modesto Orozco
On the suitability of semiempirical calculations as sources of force field parameters. J. Comput. Aided Mol. Des. 6 (4) (1992)