Sage Journals: Discover world-class research

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Research article

First published 2007-9

Molecular graphs of Li n clusters (n=2–6) from the density and the molecular electrostatic potential

Patrizia Calaminici, Victor Daniel Dominguez-Soria, Gerald Geudtner [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2025-7

Molecular Mechanisms of Interfacial Adhesion Between Asphalt and Mineral Aggregates Based on Molecular Dynamics and Density Functional Theory

Shuang Liu, Enhao Zhang, Liyan Shan [...]

Transportation Research Record: Journal of the Transportation Research Board

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Research article

First published 2026-3

Precision Targeting in Gastric Cancer: AI-Driven Discovery of MET,ADORA2A,CDK5R1,and ADORA1

Tiantian Tuo, Mengchan Wang

ASSAY and Drug Development Technologies

Open access

Research article

First published 2014-04

Quantum Mechanical Studies of DNA and LNA

Troels Koch, Irene Shim, Morten Lindow [...]

Nucleic Acid Therapeutics

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Research article

First published 2003-2

How Well Does Charge Reparametrisation Account for Solvent Screening in Molecular Mechanics Calculations? The Example of Myosin

Sonja M. Schwarzl, Danzhi Huang, Jeremy C. Smith [...]

In Silico Biology

Open access

Research article

First published 2020-7

Exploring electrostatic patterns of human,murine,equine and canine TLR4/MD-2 receptors

Jorge Lozano-Aponte, Thomas Scior, Francisco Noé Mendoza Ambrosio [...]

Innate Immunity

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Research article

First published 2019-05-18

Quantum chemical and molecular docking studies on two potential hepatitis C virus inhibitors

Gargi Tiwari, Ambrish Kumar Srivastava, Ratnesh Kumar [...]

Main Group Chemistry

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Research article

First published 1998-8

Novel 3′-Spiro Nucleoside Analogues of TSAO-T. Part II. a Comparative Study Based on NMR Conformational Analysis in Solution and Theoretical Calculations

R Alvarez, M-L Jimeno, F Gago [...]

Antiviral Chemistry and Chemotherapy

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Research article

First published 1996-4

The Extension and Application of Molecular Similarity Calculations to Drug Design

Andrew C. Good, W. Graham Richards

Therapeutic Innovation & Regulatory Science

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Research article

First published 2012-8

In Silico Predicative Studies for Cytotoxic Potential of NSAIDs Using Self-Organizing Molecular Field Analysis

Honey Goel, Suresh Thareja, Priyanka Malla [...]

International Journal of Toxicology

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