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Conformational study of bovine lactoferricin in membrane-micking conditions by molecular dynamics simulation and circular dichroism.
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- BioMetals, 2011, v. 24, n. 2, p. 259, doi. 10.1007/s10534-010-9390-5
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- Article
Dynamical Aspects of TEM-1 β-Lactamase Probed by Molecular Dynamics.
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- Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 5, p. 329, doi. 10.1007/s10822-005-7003-0
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- Article
A molecular dynamics study of acylphosphatase in aggregation-promoting conditions: The influence of trifluoroethanol/water solvent.
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- Biopolymers, 2004, v. 75, n. 6, p. 491, doi. 10.1002/bip.20166
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- Article
Global and local motions in ribonuclease A: A molecular dynamics study.
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- Biopolymers, 2002, v. 65, n. 4, p. 274, doi. 10.1002/bip.10225
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Relationship between conformation and geometry as evidenced by molecular dynamics simulation of C<sup>α,α</sup>-dialkylated glycines.
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- Biopolymers, 1998, v. 46, n. 4, p. 239, doi. 10.1002/(SICI)1097-0282(19981005)46:4<239::AID-BIP5>3.0.CO;2-Q
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- Article
Molecular dynamics simulation of the interaction between the complex iron-sulfur flavoprotein glutamate synthase and its substrates.
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- Protein Science: A Publication of the Protein Society, 2004, v. 13, n. 11, p. 2979, doi. 10.1110/ps.04863104
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- Article
Mechanics and dynamics of B1 domain of protein G: Role of packing and surface hydrophobic residues.
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- Protein Science: A Publication of the Protein Society, 1999, v. 8, n. 1, p. 147, doi. 10.1110/ps.8.1.147
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- Article
Theoretical modeling of chemical reactions in complex environments: the intramolecular proton transfer in aqueous malonaldehyde.
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- Journal of Physical Organic Chemistry, 2006, v. 19, n. 8/9, p. 518, doi. 10.1002/poc.1051
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- Article
Structural, thermodynamic, and kinetic properties of Gramicidin analogue GS6 studied by molecular dynamics simulations and statistical mechanics.
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- Biopolymers, 2009, v. 91, n. 12, p. 1154, doi. 10.1002/bip.21215
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- Article
Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 469, doi. 10.1007/s00214-007-0407-2
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- Article
Conformational fluctuations and electronic properties in myoglobin.
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- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 974
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- Article
Free energy calculations in globular proteins: Methods to reduce errors.
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- Journal of Computational Chemistry, 1998, v. 19, n. 11, p. 1229, doi. 10.1002/(SICI)1096-987X(199808)19:11<1229::AID-JCC3>3.0.CO;2-M
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- Article
The effects of the L29F mutation on the ligand migration kinetics in crystallized myoglobin as revealed by molecular dynamics simulations.
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- Proteins, 2011, v. 79, n. 3, p. 867, doi. 10.1002/prot.22924
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Combining crystallography and molecular dynamics: The case of Schistosoma mansoni phospholipid glutathione peroxidase.
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- Proteins, 2010, v. 78, n. 2, p. 259, doi. 10.1002/prot.22536
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- Article
Monte carlo folding of trans-membrane helical peptides in an implicit generalized Born membrane.
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- Proteins, 2007, v. 69, n. 2, p. 297, doi. 10.1002/prot.21519
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Aggregation of small peptides studied by molecular dynamics simulations.
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- Proteins, 2006, v. 65, n. 4, p. 914, doi. 10.1002/prot.21168
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Misfolding of the amyloid β-protein: A molecular dynamics study.
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- Proteins, 2006, v. 62, n. 1, p. 183, doi. 10.1002/prot.20683
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Thermodynamic and kinetic characterization of a β-hairpin peptide in solution: An extended phase space sampling by molecular dynamics simulations in explicit water.
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- Proteins, 2005, v. 59, n. 3, p. 510, doi. 10.1002/prot.20427
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Molecular dynamics simulation of the aggregation of the core-recognition motif of the islet amyloid polypeptide in explicit water.
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- Proteins, 2005, v. 59, n. 3, p. 519, doi. 10.1002/prot.20426
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Properties of integral membrane protein structures: Derivation of an implicit membrane potential.
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- Proteins, 2005, v. 59, n. 2, p. 252, doi. 10.1002/prot.20334
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β-Hairpin conformation of fibrillogenic peptides: Structure and α-β transition mechanism revealed by molecular dynamics simulations.
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- Proteins, 2004, v. 57, n. 1, p. 198, doi. 10.1002/prot.20178
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Dynamic effects of mutations within two loops of cytochrome c<sub>551</sub> from Pseudomonas aeruginosa.
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- Proteins, 2003, v. 50, n. 2, p. 222, doi. 10.1002/prot.10269
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Molecular dynamics study of a hyperthermophilic and a mesophilic rubredoxin.
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- Proteins, 2002, v. 46, n. 3, p. 287, doi. 10.1002/prot.10045
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Effects of core-packing on the structure, function, and mechanics of a four-helix-bundle protein ROP.
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- Proteins, 1999, v. 36, n. 4, p. 436, doi. 10.1002/(SICI)1097-0134(19990901)36:4<436::AID-PROT7>3.0.CO;2-L
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On the convergence of the conformational coordinates basis set obtained by the essential dynamics analysis of proteins' molecular dynamics simulations.
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- Proteins, 1999, v. 36, n. 4, p. 419, doi. 10.1002/(SICI)1097-0134(19990901)36:4<419::AID-PROT5>3.0.CO;2-U
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- Article
Docking of flexible ligands to flexible receptors in solution by molecular dynamics simulation.
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- Proteins, 1999, v. 35, n. 2, p. 153, doi. 10.1002/(SICI)1097-0134(19990501)35:2<153::AID-PROT2>3.0.CO;2-E
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Molecular dynamics simulation of the docking of substrates to proteins.
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- Proteins, 1994, v. 19, n. 3, p. 174, doi. 10.1002/prot.340190303
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Theoretical Characterisation of the Electronic Excitation in Liquid Water.
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- ChemPhysChem, 2005, v. 6, n. 1, p. 53, doi. 10.1002/cphc.200400265
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NMR assessment of water uptake in different Vigna spp. seeds.
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- International Journal of Food Science & Technology, 1993, v. 28, n. 1, p. 25, doi. 10.1111/j.1365-2621.1993.tb01248.x
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