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M

Marina Macchiagodena

University of Florence

H指数:18

被引数:1,080

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Effect of Physical Control Parameters and Hydrodynamic Behavior on Copper Electrodeposition Efficiency: A Numerical Simulation Study

IF2.8

2026-01-280

OA

Fluorinated Alcohol Biosolvents and α-Helix Peptide Secondary Structure: A Molecular Dynamics Study on the Solvent Concentration Effect

氟化醇生物溶剂与α-螺旋肽二级结构：溶剂浓度效应的分子动力学研究

IF0

2026-01-230

PRE

The Role of Lysozyme in the Formation of Bioinspired Silicon Dioxide

溶菌酶在生物启发二氧化硅形成中的作用

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2024-06-182

PRE

Identification of Potential Inhibitors of the SARS-CoV-2 NSP13 Helicase via Structure-Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations

IF3.4

2024-03-251

OA

NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2023-01-272

OAAI

Conformational and solvent effects in structural and spectroscopic properties of 2-hydroxyethyl methacrylate and acrylic acid

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2022-08-011

OAAI

Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-11-0115

OAAI

On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2021-10-096

OAAI

Mycotoxins aptasensing: From molecular docking to electrochemical detection of deoxynivalenol

霉菌毒素感应: 从分子对接到脱氧雪腐镰刀菌烯醇的电化学检测

BIOELECTROCHEMISTRY

IF4.5

2021-04-0133

PREAI

Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study

IF4.3

2021-03-272

OAAI

Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-10-2230

OAAI

Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins

锌结合残基和配体的升级琥珀力场，用于预测锌蛋白的结构特性和结合亲和力

IF4.3

2020-06-1626

OAAI

Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations

CHEMICAL COMMUNICATIONS

IF4.2

2020-01-0118

OA

Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-08-0642

PREAI

Association in ethylammonium nitrate-dimethyl sulfoxide mixtures: First structural and dynamical evidences

JOURNAL OF NON-CRYSTALLINE SOLIDS

IF3.5

2015-01-0127

OAAI

Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2011-03-1882

OAAI

Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC; RESP/HF/6–31G*; RESP-QM/MM; and ABCG2 Fixed-Charge Approaches

药物分子溶剂化自由能的快速生长显式溶剂方法：AM1-BCC、RESP/HF/6–31G*、RESP-QM/MM及ABCG2固定电荷方法的评估

Journal of Chemical Theory and Computation

IF5.5

0

OA