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Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase.
- Published in:
- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-37956-1
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- Article
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations.
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- Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 187, doi. 10.1002/jcc.540040211
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- Article
Perception and adjustment: self and social.
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- British Journal of Visual Impairment, 1995, v. 13, n. 1, p. 15, doi. 10.1177/026461969501300104
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- Article
Molecular architecture and mechanism of an icosahedral pyruvate dehydrogenase complex: a multifunctional catalytic machine.
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- EMBO Journal, 2002, v. 21, n. 21, p. 5587, doi. 10.1093/emboj/cdf574
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- Article
Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 17, p. 6222, doi. 10.3390/ijms21176222
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- Publication type:
- Article
Germline mutations in mitochondrial complex I reveal genetic and targetable vulnerability in IDH1-mutant acute myeloid leukaemia.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-30223-9
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- Publication type:
- Article
Engineering Metal Complexes of Chiral Pentaazacrowns as Privileged Reverse-turn Scaffolds.
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- Chemical Biology & Drug Design, 2007, v. 69, n. 2, p. 99, doi. 10.1111/j.1747-0285.2007.00484.x
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- Article
Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 140, doi. 10.1007/s00214-002-0421-3
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- Article
Author Correction: Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase.
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- 2023
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- Correction Notice
Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase.
- Published in:
- Nature Communications, 2023, p. 1, doi. 10.1038/s41467-023-37956-1
- By:
- Publication type:
- Article
Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase.
- Published in:
- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-37956-1
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- Publication type:
- Article
Protein structure determination by conformational space annealing using NMR geometric restraints.
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- Proteins, 2015, v. 83, n. 12, p. 2251, doi. 10.1002/prot.24941
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- Publication type:
- Article
pH replica-exchange method based on discrete protonation states.
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- Proteins, 2011, v. 79, n. 12, p. 3420, doi. 10.1002/prot.23176
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- Publication type:
- Article
Self-guided Langevin dynamics study of regulatory interactions in NtrC.
- Published in:
- Proteins, 2009, v. 76, n. 4, p. 1007, doi. 10.1002/prot.22439
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- Article
Binding and release of cholesterol in the Osh4 protein of yeast.
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- Proteins, 2009, v. 75, n. 2, p. 468, doi. 10.1002/prot.22263
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- Article
Protein conformational transitions explored by mixed elastic network models.
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- Proteins, 2007, v. 69, n. 1, p. 43, doi. 10.1002/prot.21465
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- Publication type:
- Article
Toward the mechanism of dynamical couplings and translocation in hepatitis C virus NS3 helicase using elastic network model.
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- Proteins, 2007, v. 67, n. 4, p. 886, doi. 10.1002/prot.21326
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- Article
4096 Refined structure of human ferroportin using restraints from mass spectrometry.
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- 2020
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- Publication type:
- Abstract
The BERKELEY system. III. General configuration-interaction methods for open-shell molecular electronic states.
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- International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 603, doi. 10.1002/qua.560140507
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- Article
Local Electroanesthesia in Dentistry.
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- Journal of Dental Research, 1970, v. 49, n. 2, p. 298, doi. 10.1177/00220345700490021701
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- Publication type:
- Article
Sigma-RF: prediction of the variability of spatial restraints in template-based modeling by random forest.
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- BMC Bioinformatics, 2015, v. 16, n. 1, p. 1, doi. 10.1186/s12859-015-0526-z
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- Publication type:
- Article
Sigma-RF: prediction of the variability of spatial restraints in template-based modeling by random forest.
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- BMC Bioinformatics, 2015, v. 16, n. 1, p. 1, doi. 10.1186/s12859-015-0526-z
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- Publication type:
- Article
Conformational states of a TT mismatch from molecular dynamics simulation of duplex d(CGCGA TTCGCG).
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- Biopolymers, 1992, v. 32, n. 7, p. 783, doi. 10.1002/bip.360320707
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- Publication type:
- Article
Langevin dynamics of peptides: The frictional dependence of isomerization rates of N-acetylalanyl- N′-methylamide.
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- Biopolymers, 1992, v. 32, n. 5, p. 523, doi. 10.1002/bip.360320508
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- Publication type:
- Article
Computer simulations of a tumor surface octapeptide epitope.
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- Biopolymers, 1989, v. 28, n. 1, p. 525, doi. 10.1002/bip.360280146
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- Article
Theoretical studies of relaxation of a monomeric subunit of HIV-1 protease in water using molecular dynamics.
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- Proteins, 1993, v. 15, n. 4, p. 374, doi. 10.1002/prot.340150405
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- Publication type:
- Article
The effects of truncating long-range forces on protein dynamics.
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- Proteins, 1989, v. 6, n. 1, p. 32, doi. 10.1002/prot.340060104
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- Publication type:
- Article
A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.
- Published in:
- PLoS Computational Biology, 2015, v. 11, n. 10, p. 1, doi. 10.1371/journal.pcbi.1004480
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- Publication type:
- Article
Web-Based Computational Chemistry Education with CHARMMing III: Reduction Potentials of Electron Transfer Proteins.
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- PLoS Computational Biology, 2014, v. 10, n. 7, p. 1, doi. 10.1371/journal.pcbi.1003739
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- Publication type:
- Article
Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding.
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- PLoS Computational Biology, 2014, v. 10, n. 7, p. 1, doi. 10.1371/journal.pcbi.1003738
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- Publication type:
- Article
Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial.
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- PLoS Computational Biology, 2014, v. 10, n. 7, p. 1, doi. 10.1371/journal.pcbi.1003719
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- Publication type:
- Article
Finding multiple reaction pathways via global optimization of action.
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- Nature Communications, 2017, v. 8, n. 5, p. 15443, doi. 10.1038/ncomms15443
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- Article
Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations.
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- International Journal of Quantum Chemistry, 1996, v. 60, n. 6, p. 1189, doi. 10.1002/(SICI)1097-461X(1996)60:6<1189::AID-QUA7>3.0.CO;2-W
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- Publication type:
- Article
Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations.
- Published in:
- International Journal of Quantum Chemistry, 1996, v. 60, n. 6, p. 1189, doi. 10.1002/(SICI)1097-461X(1996)60:6<1189::AID-QUA7>3.0.CO;2-W
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- Publication type:
- Article
MPI-parallelization of the grid inhomogeneous solvation theory calculation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 633, doi. 10.1002/jcc.27278
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- Article
The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry.
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- Journal of Computational Chemistry, 2021, v. 42, n. 19, p. 1373, doi. 10.1002/jcc.26545
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- Article
The GBN-Dialogue Model of Outgroup-Negative Rumor Transmission: Group Membership, Belief, and Novelty.
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- Nonlinear Dynamics, Psychology & Life Sciences, 2013, v. 17, n. 2, p. 269
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- Article
Spatial Effects and Turing Instabilities in the Invasive Species Model.
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- Nonlinear Dynamics, Psychology & Life Sciences, 2011, v. 15, n. 4, p. 455
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- Article
Rat Instigated Human Population Collapse on Easter Island.
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- Nonlinear Dynamics, Psychology & Life Sciences, 2008, v. 12, n. 3, p. 227
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- Article
Dynamics of a Discrete Population Model for Extinction and Sustainability in Ancient Civilizations.
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- Nonlinear Dynamics, Psychology & Life Sciences, 2008, v. 12, n. 1, p. 29
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- Publication type:
- Article
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 4, p. 263, doi. 10.1007/s10822-022-00443-8
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- Publication type:
- Article
A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 667, doi. 10.1007/s10822-021-00385-7
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- Publication type:
- Article
A deep learning approach for the blind logP prediction in SAMPL6 challenge.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 535, doi. 10.1007/s10822-020-00292-3
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- Publication type:
- Article
SAMPL6 logP challenge: machine learning and quantum mechanical approaches.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 495, doi. 10.1007/s10822-020-00287-0
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- Publication type:
- Article
Quantum chemical predictions of water–octanol partition coefficients applied to the SAMPL6 logP blind challenge.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 485, doi. 10.1007/s10822-020-00286-1
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- Publication type:
- Article
Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water–octanol partition coefficients in the SAMPL6 challenge.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 471, doi. 10.1007/s10822-020-00285-2
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- Publication type:
- Article
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1191, doi. 10.1007/s10822-018-0167-1
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- Publication type:
- Article
Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1075, doi. 10.1007/s10822-018-0166-2
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- Article
Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 983, doi. 10.1007/s10822-018-0165-3
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- Publication type:
- Article
Absolute and relative pK<sub>a</sub> predictions via a DFT approach applied to the SAMPL6 blind challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1179, doi. 10.1007/s10822-018-0150-x
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- Publication type:
- Article