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Refinements on electron diffraction data of β‐glycine in MoPro: a quest for an improved structure model

Journal of applied crystallography, 2021-08, Vol.54 (4), p.1234-1243

2021

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Composition formulas of silicate glasses

Journal of the American Ceramic Society, 2024-05, Vol.107 (5), p.2961-2972

2024

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An all-atom structure-based potential for proteins: Bridging minimal models with all-atom empirical forcefields

Proteins, structure, function, and bioinformatics, 2009-05, Vol.75 (2), p.430-441

2009

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MOLSIM: A modular molecular simulation software

Journal of computational chemistry, 2015-06, Vol.36 (16), p.1259-1274

2015

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Development of dual‐model classical density functional theory and its application to gas adsorption in porous materials

AIChE journal, 2021-04, Vol.67 (4), p.n/a

2021

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Issues in the calculations of dc conductivity of warm dense aluminium

Contributions to plasma physics (1988), 2022-11, Vol.62 (10), p.n/a

2022

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On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors

IUCrJ, 2024-09, Vol.11 (Pt 5), p.878-890

2024

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Determining characteristic principal clusters in the “cluster-plus-glue-atom” model

Acta materialia, 2014-08, Vol.75, p.113-121

2014

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Molecular dynamics coupled with a virtual system for effective conformational sampling

Journal of computational chemistry, 2018-07, Vol.39 (19), p.1291-1299

2018

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Towards the best model for H atoms in experimental charge-density refinement

Acta crystallographica. Section A, Foundations of crystallography, 2009-07, Vol.65 (4), p.300-311

2009

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Molecular models for Sodium Dodecyl Sulphate in aqueous solution to reduce the micelle time formation in molecular simulation

Journal of molecular liquids, 2019-01, Vol.274, p.90-97

2019

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Incorporation of a hydration layer in the `dummy atom' ab initio structural modelling of biological macromolecules

Journal of applied crystallography, 2013-12, Vol.46 (6), p.1884-1888

2013

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Transferable aspherical atom model refinement of protein and DNA structures against ultrahigh-resolution X-ray data

Acta crystallographica. Section D, Structural biology, 2016-06, Vol.72 (6), p.770-779

2016

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PROFASI: A Monte Carlo simulation package for protein folding and aggregation

Journal of computational chemistry, 2006-10, Vol.27 (13), p.1548-1555

2006

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Yes, one can obtain better quality structures from routine X-ray data collection

IUCrJ, 2016-01, Vol.3 (Pt 1), p.61-70

2016

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A challenging topic of computer simulations: Polymorphism in polymers

Polymer crystallization, 2020-04, Vol.3 (2), p.n/a

Luo, Chuanfu

2020

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Protein-inhibitor flexible docking by a multicanonical sampling: Native complex structure with the lowest free energy and a free-energy barrier distinguishing the native complex from the others

Proteins, structure, function, and bioinformatics, 2008-01, Vol.70 (1), p.41-53

2008

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On the Dynamical Behavior of the Cysteine Dioxygenase‐l‐Cysteine Complex in the Presence of Free Dioxygen and l‐Cysteine

Chemistry & biodiversity, 2017-11, Vol.14 (11), p.n/a

Pietra, Francesco

2017

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Thermodynamics and kinetics of large-time-step molecular dynamics

Journal of computational chemistry, 2012-02, Vol.33 (5), p.475-483

2012

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Ab initio simulation of a 57‐residue protein in explicit solvent reproduces the native conformation in the lowest free‐energy cluster

Protein science, 2011-01, Vol.20 (1), p.187-196

2011

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A Cluster-Resonance Criterion for Al-TM Quasicrystal Compositions

Israel journal of chemistry, 2011-12, Vol.51 (11-12), p.1226-1234

2011

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Simulation study on the disordered state of an Alzheimer's β amyloid peptide Aβ(12–36) in water consisting of random‐structural, β‐structural, and helical clusters

Protein science, 2007-08, Vol.16 (8), p.1596-1608

2007

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Aspherical atom refinements on X‐ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade‐off

Journal of applied crystallography, 2023-02, Vol.56 (1), p.116-127

2023

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Disorder of (NH4)3H(SO4)2 in the high-temperature phase I

Acta crystallographica. Section B, Structural science, 2011-04, Vol.67 (2), p.116-121

2011

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Benchmarking biomolecular force field-based Zn 2+ for mono- and bimetallic ligand binding sites

Journal of computational chemistry, 2023-03, Vol.44 (8), p.912-926

2023

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Refinements on electron diffraction data of β‐glycine in MoPro: a quest for an improved structure model

Composition formulas of silicate glasses

An all-atom structure-based potential for proteins: Bridging minimal models with all-atom empirical forcefields

MOLSIM: A modular molecular simulation software

Development of dual‐model classical density functional theory and its application to gas adsorption in porous materials

Issues in the calculations of dc conductivity of warm dense aluminium

On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors

Determining characteristic principal clusters in the “cluster-plus-glue-atom” model

Molecular dynamics coupled with a virtual system for effective conformational sampling

Towards the best model for H atoms in experimental charge-density refinement

Molecular models for Sodium Dodecyl Sulphate in aqueous solution to reduce the micelle time formation in molecular simulation

Incorporation of a hydration layer in the `dummy atom' ab initio structural modelling of biological macromolecules

Transferable aspherical atom model refinement of protein and DNA structures against ultrahigh-resolution X-ray data

PROFASI: A Monte Carlo simulation package for protein folding and aggregation

Yes, one can obtain better quality structures from routine X-ray data collection

A challenging topic of computer simulations: Polymorphism in polymers

Protein-inhibitor flexible docking by a multicanonical sampling: Native complex structure with the lowest free energy and a free-energy barrier distinguishing the native complex from the others

On the Dynamical Behavior of the Cysteine Dioxygenase‐l‐Cysteine Complex in the Presence of Free Dioxygen and l‐Cysteine

Thermodynamics and kinetics of large-time-step molecular dynamics

Ab initio simulation of a 57‐residue protein in explicit solvent reproduces the native conformation in the lowest free‐energy cluster

A Cluster-Resonance Criterion for Al-TM Quasicrystal Compositions

Simulation study on the disordered state of an Alzheimer's β amyloid peptide Aβ(12–36) in water consisting of random‐structural, β‐structural, and helical clusters

Aspherical atom refinements on X‐ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade‐off

Disorder of (NH4)3H(SO4)2 in the high-temperature phase I

Benchmarking biomolecular force field-based Zn 2+ for mono- and bimetallic ligand binding sites

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