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Punkty Ministerialne: Pomoc
| Rok | Punkty | Lista |
|---|---|---|
| Rok 2024 | 140 | Ministerialna lista czasopism punktowanych 2024 |
| Rok | Punkty | Lista |
|---|---|---|
| 2024 | 140 | Ministerialna lista czasopism punktowanych 2024 |
| 2023 | 140 | Lista ministerialna czasopism punktowanych 2023 |
| 2022 | 140 | Lista ministerialna czasopism punktowanych (2019-2022) |
| 2021 | 140 | Lista ministerialna czasopism punktowanych (2019-2022) |
| 2020 | 140 | Lista ministerialna czasopism punktowanych (2019-2022) |
| 2019 | 140 | Lista ministerialna czasopism punktowanych (2019-2022) |
| 2018 | 40 | A |
| 2017 | 40 | A |
| 2016 | 40 | A |
| 2015 | 40 | A |
| 2014 | 40 | A |
| 2013 | 40 | A |
| 2012 | 40 | A |
| 2011 | 40 | A |
| 2010 | 32 | A |
Model czasopisma:
Punkty CiteScore:
| Rok | Punkty |
|---|---|
| Rok 2023 | 9.9 |
| Rok | Punkty |
|---|---|
| 2023 | 9.9 |
| 2022 | 10.9 |
| 2021 | 10 |
| 2020 | 9.3 |
| 2019 | 9.2 |
| 2018 | 9.5 |
| 2017 | 9.2 |
| 2016 | 9.6 |
| 2015 | 9.4 |
| 2014 | 8.8 |
| 2013 | 8.1 |
| 2012 | 7.9 |
| 2011 | 8 |
Impact Factor:
Sherpa Romeo:
Prace opublikowane w tym czasopiśmie
Filtry
wszystkich: 17
Katalog Czasopism
Rok 2018
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
Rok 2017
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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
Publikacja -
Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublikacjaBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
Rok 2015
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
Publikacja
Rok 2013
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublikacjaThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
Publikacja
Rok 2012
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Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
Publikacja
Rok 2011
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublikacjaWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
Rok 2010
Rok 2009
Rok 2008
Rok 2007
Rok 2006
wyświetlono 990 razy