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2020 – today
- 2022
[j26]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): 359-371 (2022)
2010 – 2019
- 2013
- [j25]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): 31-43 (2013) - 2011
- [j24]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): 607-619 (2011) - 2010
- [j23]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): 1741-1751 (2010) - [j22]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): 1781-1789 (2010)
2000 – 2009
- 2009
- [j21]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): 1623-1629 (2009) - 2008
- [j20]Francisco Rodríguez-Ropero, Jordi Casanovas, Carlos Alemán:
Ab initio calculations on pi-stacked thiophene dimer, trimer, and tetramer: Structure, interaction energy, cooperative effects, and intermolecular electronic parameters. J. Comput. Chem. 29(1): 69-78 (2008) - [j19]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): 1233-1241 (2008) - [j18]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): 333-343 (2008) - 2007
- [j17]David Curcó, Carlos Alemán:
Computational tool to model the packing of polycyclic chains: Structural analysis of amorphous polythiophene. J. Comput. Chem. 28(10): 1743-1749 (2007) - [j16]David Curcó, Carlos Alemán:
Coarse-graining: A procedure to generate equilibrated and relaxed models of amorphous polymers. J. Comput. Chem. 28(12): 1929-1935 (2007) - 2006
- [j15]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): 13-25 (2006) - 2005
- [j14]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): 335-338 (2005) - 2004
- [j13]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): 790-798 (2004) - 2003
- [j12]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): 770-778 (2003) - [j11]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): 1208-1214 (2003) - 2002
- [j10]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): 685-696 (2002) - 2001
- [j9]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): 235-245 (2001) - [j8]Salvador León, Carlos Alemán, Francesc Escalé, Manuel Laso:
MCDP: an advanced tool to simulate comb-like polymers. J. Comput. Chem. 22(2): 162-171 (2001)
1990 – 1999
- 1998
- [j7]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): 259-273 (1998) - 1996
- [j6]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): 806-820 (1996) - 1994
- [j5]Jordi Casanovas, Carlos Alemán:
A quantum-mechanical study of the chain-length dependent stability of the extended and 310-helix conformations in dehydroalanine oligopeptides. J. Comput. Aided Mol. Des. 8(4): 441-448 (1994) - 1993
- [j4]Carlos Alemán, Juan Jesús Pérez:
SCF-MO study of the polyglycine II structure. J. Comput. Aided Mol. Des. 7(2): 241-250 (1993) - [j3]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): 721-742 (1993) - [j2]Carlos Alemán, F. Javier Luque, Modesto Orozco:
Suitability of the PM3-derived molecular electrostatic potentials. J. Comput. Chem. 14(7): 799-808 (1993) - 1992
- [j1]Carlos Alemán, Modesto Orozco:
On the suitability of semiempirical calculations as sources of force field parameters. J. Comput. Aided Mol. Des. 6(4): 331-348 (1992)
Coauthor Index
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