Carlos Alemán

26 papers Journal 26

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Intelligent cross-linking in polymer simulations: SuSi's approach to complex 3D networks. Comput. Phys. Commun. David Naranjo, Didac Martí, Carlos Alemán, Jose Garcia-Torres, Juan Torras
2022	J	`jnl`	IgG1-b12-HIV-gp120 Interface in Solution: A Computational Study. J. Chem. Inf. Model. Didac Martí, Carlos Alemán, Jon Ainsley, Oscar Ahumada, Juan Torras
2013	J	`jnl`	Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing. J. Comput. Aided Mol. Des. 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
2011	J	`jnl`	A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: Application to peptides. J. Comput. Chem. David Curcó, David Zanuy, Ruth Nussinov, Carlos Alemán
2010	J	`jnl`	Conformational Profile of a Proline-Arginine Hybrid. J. Chem. Inf. Model. Guillem Revilla-López, Ana I. Jiménez, Carlos Cativiela, Ruth Nussinov, Carlos Alemán, David Zanuy
2010	J	`jnl`	Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s. J. Comput. Chem. Julien Preat, Francisco Rodríguez-Ropero, Juan Torras, Oscar Bertran, David Zanuy, Carlos Alemán
2009	J	`jnl`	Protein Segments with Conformationally Restricted Amino Acids Can Control Supramolecular Organization at the Nanoscale. J. Chem. Inf. Model. David Zanuy, Gema Ballano, Ana I. Jiménez, Jordi Casanovas, Nurit Haspel, Carlos Cativiela, David Curcó, Ruth Nussinov, Carlos Alemán
2008	J	`jnl`	Application of 1-Aminocyclohexane Carboxylic Acid to Protein Nanostructure Computer Design. J. Chem. Inf. Model. Francisco Rodríguez-Ropero, David Zanuy, Jordi Casanovas, Ruth Nussinov, Carlos Alemán
2008	J	`jnl`	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. Francisco Rodríguez-Ropero, David Zanuy, Carlos Alemán
2007	J	`jnl`	Coarse-graining: A procedure to generate equilibrated and relaxed models of amorphous polymers. J. Comput. Chem. David Curcó, Carlos Alemán
2007	J	`jnl`	Computational tool to model the packing of polycyclic chains: Structural analysis of amorphous polythiophene. J. Comput. Chem. David Curcó, Carlos Alemán
2006	J	`jnl`	Force-field parametrization of retro-inverso modified residues: Development of torsional and electrostatic parameters. J. Comput. Aided Mol. Des. David Curcó, Francisco Rodríguez-Ropero, Carlos Alemán
2005	J	`jnl`	A method for generating reliable atomistic models of amorphous polymers based on a random search of energy minima. Comput. Phys. Commun. David Curcó, Jordi Casanovas, Marc Roca, Carlos Alemán
2004	J	`jnl`	Performance of SuSi: A method for generating atomistic models of amorphous polymers based on a random search of energy minima. J. Comput. Chem. David Curcó, Carlos Alemán
2003	J	`jnl`	EVEBAT: A fast strategy for the examination of the empty space in polymer matrices. J. Comput. Chem. David Curcó, David Zanuy, Carlos Alemán
2003	J	`jnl`	Thermally induced phase transition in helical comblike poly(-peptide)s: An atomistic simulation. J. Comput. Chem. David Zanuy, Carlos Alemán, Manuel Laso, Sebastián Muñoz-Guerra
2002	J	`jnl`	Influence of the presence of small gas molecules in the structure of comblike polyacrylates: A Monte Carlo study. J. Comput. Chem. Salvador León, David Zanuy, Carlos Alemán
2001	J	`jnl`	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. Adriana M. Namba, Salvador León, Gil Valdo José da Silva, Carlos Alemán
2001	J	`jnl`	MCDP: an advanced tool to simulate comb-like polymers. J. Comput. Chem. Salvador León, Carlos Alemán, Francesc Escalé, Manuel Laso
1998	J	`jnl`	PAPQMD parametrization of molecular systems with cyclopropyl rings: Conformational study of homopeptides constituted by 1-aminocyclopropane-1-carboxylic acid. J. Comput. Aided Mol. Des. Carlos Alemán, Jordi Casanovas, Sérgio Emanuel Galembeck
1996	J	`jnl`	Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4. J. Comput. Chem. F. Javier Luque, Margarida Bachs, Carlos Alemán, Modesto Orozco
1994	J	`jnl`	A quantum-mechanical study of the chain-length dependent stability of the extended and 3 J. Comput. Aided Mol. Des. Jordi Casanovas, Carlos Alemán
1993	J	`jnl`	A new scaling procedure to correct semiempirical MEP and MEP-derived properties. J. Comput. Aided Mol. Des. Carlos Alemán, F. Javier Luque, Modesto Orozco
1993	J	`jnl`	SCF-MO study of the polyglycine II structure. J. Comput. Aided Mol. Des. Carlos Alemán, Juan Jesús Pérez
1993	J	`jnl`	Suitability of the PM3-derived molecular electrostatic potentials. J. Comput. Chem. Carlos Alemán, F. Javier Luque, Modesto Orozco
1992	J	`jnl`	On the suitability of semiempirical calculations as sources of force field parameters. J. Comput. Aided Mol. Des. Carlos Alemán, Modesto Orozco