Found: 25
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Tailor‐made computational protocols for precise characterization of small biological building blocks using QM and MM approaches.
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- Biopolymers, 2018, v. 109, n. 10, p. N.PAG, doi. 10.1002/bip.23109
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- Article
L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human β 2 -Adrenergic Receptor.
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- Life (2075-1729), 2022, v. 12, n. 9, p. 1393, doi. 10.3390/life12091393
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- Article
Signatures of selection in five Italian cattle breeds detected by a 54K SNP panel.
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- Molecular Biology Reports, 2014, v. 41, n. 2, p. 957, doi. 10.1007/s11033-013-2940-5
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- Article
CHERRY-PICKING FUNCTIONALLY RELEVANT SUBSTATES FROM LONG MD TRAJECTORIES USING A STRATIFIED SAMPLING APPROACH.
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- Soil Science Society of America Journal, 2017, v. 81, n. 5, p. 49, doi. 10.19272/201611402004
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- Article
Synergistic effects of habitat fragmentation and hunting on the extinction risk of neotropical primates.
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- Biodiversity & Conservation, 2023, v. 32, n. 8/9, p. 2655, doi. 10.1007/s10531-023-02623-w
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- Article
Relative extended haplotype homozygosity signals across breeds reveal dairy and beef specific signatures of selection.
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- Genetics Selection Evolution, 2015, v. 47, p. 1, doi. 10.1186/s12711-015-0113-9
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- Article
Genome assembly and transcriptome resource for river buffalo, Bubalus bubalis (2n = 50).
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- GigaScience, 2017, v. 6, n. 10, p. 1, doi. 10.1093/gigascience/gix088
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- Article
Breaking the Hydrophobicity of the MscL Pore: Insights into a Charge-Induced Gating Mechanism.
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- PLoS ONE, 2015, v. 10, n. 3, p. 1, doi. 10.1371/journal.pone.0120196
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- Article
Binding of an Indenoisoquinoline to the Topoisomerase- DNA Complex Induces Reduction of Linker Mobility and Strengthening of Protein-DNA Interaction.
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- PLoS ONE, 2012, v. 7, n. 12, p. 1, doi. 10.1371/journal.pone.0051354
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- Article
Identification of a Short Region on Chromosome 6 Affecting Direct Calving Ease in Piedmontese Cattle Breed.
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- PLoS ONE, 2012, v. 7, n. 12, p. 1, doi. 10.1371/journal.pone.0050137
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- Article
Structural and Dynamical Effects Induced by the Anticancer Drug Topotecan on the Human Topoisomerase I -- DNA Complex.
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- PLoS ONE, 2010, v. 5, n. 6, p. 1, doi. 10.1371/journal.pone.0010934
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- Article
New atomistic model of pyrrole with improved liquid state properties and structure.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25554
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- Article
Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data.
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- International Journal of Quantum Chemistry, 2016, v. 116, n. 22, p. 1731, doi. 10.1002/qua.25207
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- Article
Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1310, doi. 10.1002/jcc.26172
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- Article
Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality.
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- Journal of Computational Chemistry, 2018, v. 39, n. 31, p. 2607, doi. 10.1002/jcc.25523
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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
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.
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- Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 319, doi. 10.1002/jcc.24683
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- Article
Modelling the probability of meeting IUCN Red List criteria to support reassessments.
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- Global Change Biology, 2024, v. 30, n. 1, p. 1, doi. 10.1111/gcb.17119
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- Article
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1781-9
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- Article
An amber compatible molecular mechanics force field for the anticancer drug topotecan.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 293, doi. 10.1007/s00214-009-0715-9
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Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 5/6, p. 383, doi. 10.1007/s00214-009-0523-2
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- Article
A standard approach for including climate change responses in IUCN Red List assessments.
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- Conservation Biology, 2024, v. 38, n. 3, p. 1, doi. 10.1111/cobi.14227
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Prioritizing the reassessment of data‐deficient species on the IUCN Red List.
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- Conservation Biology, 2023, v. 37, n. 6, p. 1, doi. 10.1111/cobi.14139
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- Article
Evidence of the crucial role of the linker domain on the catalytic activity of human topoisomerase I by experimental and simulative characterization of the Lys681Ala mutant.
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- Nucleic Acids Research, 2009, v. 37, n. 20, p. 6849, doi. 10.1093/nar/gkp669
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- Article
F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations.
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- PLoS ONE, 2015, v. 10, n. 9, p. 1, doi. 10.1371/journal.pone.0137075
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- Article