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Conformational and Electronic Properties of a Microperoxidase in Aqueous Solution: A Computational Study.
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- ChemPhysChem, 2005, v. 6, n. 4, p. 681, doi. 10.1002/cphc.200400493
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- Article
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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- Article
Exploring alternative normalization approaches for life cycle assessment.
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- International Journal of Life Cycle Assessment, 2023, v. 28, n. 10, p. 1382, doi. 10.1007/s11367-023-02188-4
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- Article
Correction to: The evolution of life cycle assessment in european policies over three decades.
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- 2021
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- Publication type:
- Correction Notice
The evolution of life cycle assessment in European policies over three decades.
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- International Journal of Life Cycle Assessment, 2021, v. 26, n. 12, p. 2295, doi. 10.1007/s11367-021-01893-2
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- Article
THE PERFECT ENZYME: REVISITING THE MODELLING OF INITIAL PROTON TRANSFER IN TRIOSEPHOSPHATE ISOMERASE.
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- Soil Science Society of America Journal, 2017, v. 81, n. 5, p. 13, doi. 10.19272/201611402002
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- Article
Theoretical–Computational Modeling of CD Spectra of Aqueous Monosaccharides by Means of Molecular Dynamics Simulations and Perturbed Matrix Method.
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- Molecules, 2023, v. 28, n. 8, p. 3591, doi. 10.3390/molecules28083591
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- Article
Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis.
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- Molecules, 2023, v. 28, n. 5, p. 2152, doi. 10.3390/molecules28052152
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- Article
A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole.
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- Molecules, 2022, v. 27, n. 23, p. 8135, doi. 10.3390/molecules27238135
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- Article
Theoretical-Computational Modeling of Gas-State Thermodynamics in Flexible Molecular Systems: Ionic Liquids in the Gas Phase as a Case Study.
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- Molecules, 2022, v. 27, n. 22, p. 7863, doi. 10.3390/molecules27227863
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- Article
Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases.
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- Molecules, 2022, v. 27, n. 21, p. 7408, doi. 10.3390/molecules27217408
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- Article
Theoretical Modeling of Redox Potentials of Biomolecules.
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- Molecules, 2022, v. 27, n. 3, p. 1077, doi. 10.3390/molecules27031077
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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
Entropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1293, doi. 10.1002/qua.22600
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- Publication type:
- Article
On the Statistical Regime, Coherence versus Incoherence and Ergodicity of Quantum Vibrational Trajectories in Soft Condensed Molecular Systems.
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- ChemPhysChem, 2024, v. 25, n. 10, p. 1, doi. 10.1002/cphc.202300969
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- Publication type:
- Article
A Theoretical‐Computational Study of Phosphodiester Bond Cleavage Kinetics as a Function of the Temperature.
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- ChemPhysChem, 2024, v. 25, n. 9, p. 1, doi. 10.1002/cphc.202300952
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- Article
Essential dynamics: foundation and applications.
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- WIREs: Computational Molecular Science, 2012, v. 2, n. 5, p. 762, doi. 10.1002/wcms.1099
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- Article
Parallel folding pathways of Fip35 WW domain explained by infrared spectra and their computer simulation.
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- FEBS Letters, 2017, v. 591, n. 20, p. 3265, doi. 10.1002/1873-3468.12836
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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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- Article
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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- Article
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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- Article
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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- Publication type:
- Article
Thermodynamic Evolution of a Metamorphic Protein: A Theoretical-Computational Study of Human Lymphotactin.
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- Protein Journal, 2023, v. 42, n. 3, p. 219, doi. 10.1007/s10930-023-10123-7
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- Article
Evolutionary Modes in Protein Observable Space: The Case of Thioredoxins.
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- Journal of Molecular Evolution, 2019, v. 87, n. 4-6, p. 175, doi. 10.1007/s00239-019-09894-4
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- Article
In silico characterization of bimolecular electron transfer reactions: The ferrocene-ferrocenium reaction as a test case.
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- International Journal of Quantum Chemistry, 2016, v. 116, n. 22, p. 1723, doi. 10.1002/qua.25212
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- Article
Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties.
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- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1747, doi. 10.1002/jcc.25351
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- Article
Essential Dynamics for the Study of Microstructures in Liquids.
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- Journal of Computational Chemistry, 2015, v. 36, n. 6, p. 399, doi. 10.1002/jcc.23814
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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
Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1881-1
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- Article
Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV-Vis absorption spectrum of para-nitroaniline as a case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1478-5
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- Article
Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1393-1
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- Article
Thermal and environmental effects on Oligothiophene low-energy singlet electronic excitations in dilute solution: a theoretical and experimental study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1177-z
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- Article
Modeling quantum vibrational excitations in condensed-phase molecular systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 31, doi. 10.1007/s00214-010-0882-8
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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
Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 637, doi. 10.1007/s00214-006-0197-y
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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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- Publication type:
- Article
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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- Publication type:
- Article
Identification of Functional and Unfolding Motions of Cutinase as Obtained From Molecular Dynamics Computer Simulations
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- Proteins, 1998, v. 33, n. 2, p. 253
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- Publication type:
- Article
Essential dynamics of proteins.
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- Proteins, 1993, v. 17, n. 4, p. 412, doi. 10.1002/prot.340170408
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- Publication type:
- Article