Carlos Alemán - researchr alias

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Viewing Publication 1 - 26 from 26

2022

IgG1-b12-HIV-gp120 Interface in Solution: A Computational StudyDidac Martí, Carlos Alemán, Jon Ainsley, Oscar Ahumada, Juan Torras. jcisd, 62(2):359-371, 2022. [doi]

2013

Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homingDavid 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. jcamd, 27(1):31-43, 2013. [doi]

2011

A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: Application to peptidesDavid Curcó, David Zanuy, Ruth Nussinov, Carlos Alemán. jcc, 32(4):607-619, 2011. [doi]

2010

Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)sJulien Preat, Francisco Rodríguez-Ropero, Juan Torras, Oscar Bertran, David Zanuy, Carlos Alemán. jcc, 31(8):1741-1751, 2010. [doi]

Conformational Profile of a Proline-Arginine HybridGuillem Revilla-López, Ana I. Jiménez, Carlos Cativiela, Ruth Nussinov, Carlos Alemán, David Zanuy. jcisd, 50(10):1781-1789, 2010. [doi]

2009

Protein Segments with Conformationally Restricted Amino Acids Can Control Supramolecular Organization at the NanoscaleDavid Zanuy, Gema Ballano, Ana I. Jiménez, Jordi Casanovas, Nurit Haspel, Carlos Cativiela, David Curcó, Ruth Nussinov, Carlos Alemán. jcisd, 49(7):1623-1629, 2009. [doi]

2008

2007

Coarse-graining: A procedure to generate equilibrated and relaxed models of amorphous polymersDavid Curcó, Carlos Alemán. jcc, 28(12):1929-1935, 2007. [doi]

Computational tool to model the packing of polycyclic chains: Structural analysis of amorphous polythiopheneDavid Curcó, Carlos Alemán. jcc, 28(10):1743-1749, 2007. [doi]

2006

Force-field parametrization of retro-inverso modified residues: Development of torsional and electrostatic parametersDavid Curcó, Francisco Rodríguez-Ropero, Carlos Alemán. jcamd, 20(1):13-25, 2006. [doi]

2005

A method for generating reliable atomistic models of amorphous polymers based on a random search of energy minimaDavid Curcó, Jordi Casanovas, Marc Roca, Carlos Alemán. cphysics, 169(1-3):335-338, 2005. [doi]

2004

Performance of SuSi: A method for generating atomistic models of amorphous polymers based on a random search of energy minimaDavid Curcó, Carlos Alemán. jcc, 25(6):790-798, 2004. [doi]

2003

EVEBAT: A fast strategy for the examination of the empty space in polymer matricesDavid Curcó, David Zanuy, Carlos Alemán. jcc, 24(10):1208-1214, 2003. [doi]

Thermally induced phase transition in helical comblike poly(-peptide)s: An atomistic simulationDavid Zanuy, Carlos Alemán, Manuel Laso, Sebastián Muñoz-Guerra. jcc, 24(6):770-778, 2003. [doi]

2002

Influence of the presence of small gas molecules in the structure of comblike polyacrylates: A Monte Carlo studySalvador León, David Zanuy, Carlos Alemán. jcc, 23(7):685-696, 2002. [doi]

2001

MCDP: an advanced tool to simulate comb-like polymersSalvador León, Carlos Alemán, Francesc Escalé, Manuel Laso. jcc, 22(2):162-171, 2001. [doi]

Force-field parametrization and molecular dynamics simulations of p-menthan-3, 9-diols: a family of amphiphilic compounds derived from terpenoidsAdriana M. Namba, Salvador León, Gil Valdo José da Silva, Carlos Alemán. jcamd, 15(3):235-245, 2001. [doi]

1998

PAPQMD parametrization of molecular systems with cyclopropyl rings: Conformational study of homopeptides constituted by 1-aminocyclopropane-1-carboxylic acidCarlos Alemán, Jordi Casanovas, Sérgio E. Galembeck. jcamd, 12(3):259-273, 1998. [doi]

1996

Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4F. Javier Luque, Margarida Bachs, Carlos Alemán, Modesto Orozco. jcc, 17(7):806-820, 1996. [doi]

1994

A quantum-mechanical study of the chain-length dependent stability of the extended and 3::10::-helix conformations in dehydroalanine oligopeptidesJordi Casanovas, Carlos Alemán. jcamd, 8(4):441-448, 1994.

1993

SCF-MO study of the polyglycine II structureCarlos Alemán, Juan J. Perez. jcamd, 7(2):241-250, 1993.

Suitability of the PM3-derived molecular electrostatic potentialsCarlos Alemán, F. Javier Luque, Modesto Orozco. jcc, 14(7):799-808, 1993. [doi]

A new scaling procedure to correct semiempirical MEP and MEP-derived propertiesCarlos Alemán, F. Javier Luque, Modesto Orozco. jcamd, 7(6):721-742, 1993.

1992

On the suitability of semiempirical calculations as sources of force field parametersCarlos Alemán, Modesto Orozco. jcamd, 6(4):331-348, 1992.

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