Journal

Journal of Molecular Modeling

1610-2940 · Springer Science and Business Media LLC

108 verified public works

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Deep learning-guided high-throughput screening and molecular dynamics simulations facilitate the discovery of potential FXIIa inhibitors

2026 · 0 citations

Mechanistic origin of halogen-dependent reactivity in metal-free C–3 halogenation of pyridine N-oxides: a DFT study

2026 · 0 citations

Theoretical insights into two types of Se···N Chalcogen Bonds between phenylselenium halides (PhSeX, X = F, Cl, Br, I) and pyridine: perpendicular versus linear binding modes via tunable σ-holes

2026 · 0 citations

Substituent effects on the thermal stability and initial decomposition of methylene bis(dinitropyrazole) derivatives

2026 · 0 citations

A molecular modeling and machine learning–based approach for the identification of potential human ALOX15 inhibitors

2026 · 0 citations

Theoretical studies to understand the $$\textrm{OH}^{\bullet }$$ and $$\textrm{CH}_{3}{}^\bullet $$ radical scavenging mechanisms of an antioxidant: pheophorbide a (Phe a)

2026 · 0 citations

Computational Modeling and MM-PBSA-Based Molecular Dynamics Investigation of Unexplored tRNA Isoleucine Lysidine Synthetase from Mycobacterium tuberculosis with Hyperbranched Amoxicilloyl-Poly-L-Lysine

2026 · 0 citations

Insights into the structural dynamics and free energy landscapes of Danio rerio RAB1A and RAB1B: a comparative molecular dynamics simulation approach

2026 · 0 citations

Models of Ternary Complexes for Nonpeptidic Farnesyltransferase Inhibitors: Insights into Structure-Based Screen and Design of Potential Anticancer Therapeutics

1999 · 0 citations

Calculating Partition Coefficients of Peptides by the Addition Method

1999 · 0 citations

Novel Zinc Protein Molecular Dynamics Simulations: Steps Toward Antiangiogenesis for Cancer Treatment

1999 · 0 citations

Development and Validation of a Homology Model of Human Cathepsin H Including the Mini-Chain

1999 · 0 citations

Molecular Dynamics Simulations of L-Lactate Dehydrogenase: Conformation of a Mobile Loop and Influence of the Tetrameric Protein Environment

1999 · 0 citations

A Molecular Model of Inducible Costimulator Protein and Three-Dimensional Analysis of its Relation to the CD28 Family of T Cell-Specific Costimulatory Receptors

1999 · 0 citations

Improved Parameters for Generating Partial Charges: Correlation with Observed Dipole Moments

1999 · 18 citations

Zinc′s Exclusive Tetrahedral Coordination Governed by Its Electronic Structure

1999 · 0 citations

Latent Periodicity of Protein Sequences

1999 · 0 citations

Distribution of Molecular Scaffolds and R-Groups Isolated from Large Compound Databases

1999 · 0 citations

Molecular Modeling as a Powerful Tool for the Mapping of Fibroblast Growth Factor Receptor-1 Ligand Binding Determinants

1999 · 0 citations

Structure-based Reevaluation of the Mechanism of Class I Fructose-1,6-bisphosphate Aldolase

1999 · 0 citations

Molecular Modeling Study of the PtCl 2 Complexes of Unsaturated S 2 O n+1 -Coronands: Dynamic Simulations and Investigation of the Ring Interconversion

1999 · 0 citations

Conformational Analysis of Tetracycline using Molecular Mechanical and Semiempirical MO-Calculations

1999 · 0 citations

Cluster Approach of Active Sites in an MoS 2 Catalyst

1999 · 0 citations

Modelling of Aniline-Vermiculite and Tetramethylammonium-Vermiculite; Test of Force Fields

1999 · 0 citations

A Civil Engineering Model of Protein Conformational Change

1999 · 0 citations

SCORE: A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand Complex

1998 · 0 citations

Molecular Mechanics: The Cross-conjugated Carbonyl Group in Heterocyclic Compounds. 2. Parameterisation (MM2) of the Adjacent C-O and C-N Bonds

1998 · 0 citations

Molecular Mechanics: The Cross-conjugated Carbonyl Group in Heterocyclic Compounds. 1. Parameterisation (MM2) of the >C=O Bond

1998 · 0 citations

Molecular Modelling Studies on the Catalytic Mechanism of Candida Rugosa Lipase

1998 · 0 citations

Artificial Photosynthetic Reaction Centers: A Semiempirical Conformation Analysis of Various Donor-Acceptor Systems

1998 · 0 citations