Works matching DE "MOLECULAR force constants"
Results: 817
Two‐Positron‐bonded Dihalides: Ps<sub>2</sub>XY (X, Y=F, Cl, Br).
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- Chemistry - A European Journal, 2024, v. 30, n. 70, p. 1, doi. 10.1002/chem.202402618
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- Article
Valence Delocalization and Metal–Metal Bonding in Carbon‐Bridged Mixed‐Valence Iron Complexes**.
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- Chemistry - A European Journal, 2023, v. 29, n. 63, p. 1, doi. 10.1002/chem.202301962
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- Article
Red Shift in Optical Excitations on Layered Copper Perovskites under Pressure: Role of the Orthorhombic Instability.
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- Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202202933
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- Article
Effective nanocomposite flexible electrochemical storage with Li<sup>+</sup>/PVdF-HFP/PEO/n-ZrO<sub>2</sub> complex.
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- Journal of Polymer Research, 2023, v. 30, n. 6, p. 1, doi. 10.1007/s10965-023-03571-3
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- Article
Molecular dynamics simulation of polypropylene: diffusion and sorption of H<sub>2</sub>O, H<sub>2</sub>O<sub>2</sub>, H<sub>2</sub>, O<sub>2</sub> and determination of the glass transition temperature.
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- Journal of Polymer Research, 2022, v. 29, n. 11, p. 1, doi. 10.1007/s10965-022-03304-y
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- Article
Impedance mapping with constant contact force on 3D electroanatomic map to characterize tissues at pulmonary veno-atrial junction.
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- 2021
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- journal article
Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 819, doi. 10.1007/s10822-021-00400-x
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- Article
The backbone of our chemical computations.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 2, p. 129, doi. 10.1007/s10822-019-00192-1
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- Article
Force field development phase II: Relaxation of physics-based criteria... or inclusion of more rigorous physics into the representation of molecular energetics.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 2, p. 205, doi. 10.1007/s10822-018-0134-x
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- Article
Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 2, p. 133, doi. 10.1007/s10822-018-0111-4
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- Article
Convolutional neural network scoring and minimization in the D3R 2017 community challenge.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 19, doi. 10.1007/s10822-018-0133-y
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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.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 983, doi. 10.1007/s10822-018-0165-3
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- Article
Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1013, doi. 10.1007/s10822-018-0153-7
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- Article
Rescoring of docking poses under Occam’s Razor: are there simpler solutions?
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 9, p. 877, doi. 10.1007/s10822-018-0155-5
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- Article
ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 5, p. 419, doi. 10.1007/s10822-017-0015-8
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- Article
Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 4, p. 349, doi. 10.1007/s10822-017-0010-0
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- Article
Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 977, doi. 10.1007/s10822-016-9958-4
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- Article
Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1059, doi. 10.1007/s10822-016-9950-z
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- Article
Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1045, doi. 10.1007/s10822-016-9949-5
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- Article
Opening mechanism of adenylate kinase can vary according to selected molecular dynamics force field.
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- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 7, p. 655, doi. 10.1007/s10822-015-9849-0
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- Article
Markov model-based polymer assembly from force field-parameterized building blocks.
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- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 3, p. 225, doi. 10.1007/s10822-014-9817-0
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- Article
Exploring the dynamics and interaction of a full ErbB2 receptor and Trastuzumab-Fab antibody in a lipid bilayer model using Martini coarse-grained force field.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1093, doi. 10.1007/s10822-014-9787-2
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- Article
Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 463, doi. 10.1007/s10822-014-9726-2
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- Article
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 277, doi. 10.1007/s10822-014-9714-6
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- Article
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 289, doi. 10.1007/s10822-014-9720-8
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- Article
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 187, doi. 10.1007/s10822-014-9717-3
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- Publication type:
- Article
Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 265, doi. 10.1007/s10822-014-9727-1
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- Article
SAMPL4 & DOCK3.7: lessons for automated docking procedures.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 201, doi. 10.1007/s10822-014-9722-6
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- Article
Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 211, doi. 10.1007/s10822-014-9725-3
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- Article
Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 299, doi. 10.1007/s10822-014-9730-6
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- Article
Blind prediction of solvation free energies from the SAMPL4 challenge.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 135, doi. 10.1007/s10822-014-9718-2
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- Article
Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 3, p. 235, doi. 10.1007/s10822-014-9733-3
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- Article
Integrable Cases in the Dynamics of a Multi-Dimensional Rigid Body in a Nonconservative Field in the Presence of a Tracking Force.
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- Journal of Mathematical Sciences, 2016, v. 214, n. 6, p. 865, doi. 10.1007/s10958-016-2816-z
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- Article
Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2).
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- Communications Chemistry, 2020, v. 3, n. 1, p. 1, doi. 10.1038/s42004-020-0291-4
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- Article
Behaviorally measured tactile sensitivity in the common bottlenose dolphin, Tursiops truncatus.
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- Marine Mammal Science, 2020, v. 36, n. 3, p. 802, doi. 10.1111/mms.12676
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- Article
Research of Feedforward Neural Network Applicability in Computer Simulation of Polymers.
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- Technical Physics, 2024, v. 69, n. 7, p. 2123, doi. 10.1134/S1063784224070429
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- Article
Asymptotics for a diffusion-perturbed risk model with dependence structures, constant interest force, and a random number of delayed claims.
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- Stochastic Models, 2024, v. 40, n. 1, p. 97, doi. 10.1080/15326349.2023.2209146
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- Article
On asymptotic finite-time ruin probabilities of a new bidimensional risk model with constant interest force and dependent claims.
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- Stochastic Models, 2021, v. 37, n. 4, p. 608, doi. 10.1080/15326349.2021.1946408
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- Publication type:
- Article
New Force Field for Simulating Multi-Walled Tubes Based on MoS<sub>2</sub>.
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- Russian Journal of General Chemistry, 2018, v. 88, n. 12, p. 2695, doi. 10.1134/S107036321812037X
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- Article
The influence of carbon nanotubes on the relative stability of diborane molecular forms.
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- Russian Journal of General Chemistry, 2016, v. 86, n. 2, p. 231, doi. 10.1134/S1070363216020055
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- Article
Molecular science vs. molecular medicine.
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- National Science Review, 2019, v. 6, n. 6, p. 1102, doi. 10.1093/nsr/nwz181
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- Article
Force-displacement measurement system with electromagnetic and electrostatic force compensation principles.
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- Technisches Messen, 2024, v. 91, n. 1, p. 8, doi. 10.1515/teme-2024-0057
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- Article
A closer inspection of the structural, mechanical, optical and radiation shielding properties of GeO<sub>2</sub>-doped magnesium-telluroborate glasses.
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- Radiochimica Acta, 2023, v. 111, n. 9, p. 713, doi. 10.1515/ract-2023-0140
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- Article
Atomic-Level Insights into Defect-Driven Nitrogen Doping of Reduced Graphene Oxide.
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- Catalysts (2073-4344), 2024, v. 14, n. 4, p. 242, doi. 10.3390/catal14040242
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- Article
A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase.
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- Catalysts (2073-4344), 2021, v. 11, n. 4, p. 493, doi. 10.3390/catal11040493
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- Article
Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools.
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- Catalysts (2073-4344), 2016, v. 6, n. 6, p. 82, doi. 10.3390/catal6060082
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- Article
Exploratory Study of Biomechanical Properties and Pain Sensitivity at Back-Shu Points.
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- Brain Sciences (2076-3425), 2024, v. 14, n. 8, p. 823, doi. 10.3390/brainsci14080823
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- Publication type:
- Article
Integration of Nanometer-Range Label-to-Label Distances and Their Distributions into Modelling Approaches.
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- Biomolecules (2218-273X), 2022, v. 12, n. 10, p. N.PAG, doi. 10.3390/biom12101369
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- Article
Residual stress affecting environmental damage in 7075-T651 alloy.
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- Corrosion Reviews, 2019, v. 37, n. 5, p. 483, doi. 10.1515/corrrev-2019-0018
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- Article
Overview of Molecular Dynamics Simulation of Natural Gas Hydrate at Nanoscale.
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- Geofluids, 2021, p. 1, doi. 10.1155/2021/6689254
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- Publication type:
- Article