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    • Computational Biology and Chemistry Journal

    Papers
    Stochastic approaches for modelling in vivo reactions
    Thomas E. Turner,Santiago Schnell,Kevin Burrage
    Computational Biology and Chemistry（2004）
    In recent years, stochastic modelling has emerged as a physically more realistic alternative for modelling in vivo reactions. There are numerous stochastic approaches available in the literature; most of these assume that observed random fluctuations are a consequence of the smal...
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    Image Database Analysis of Hodgkin Lymphoma
    Tim Schaefer,Hendrik Schaefer,Alexander Schmitz,Joerg Ackermann,Norbert Dichter,Claudia Doering,Sylvia Hartmann,Martin-Leo Hansmann,Ina Koch
    Computational Biology and Chemistry（2013）
    Hodgkin lymphoma (HL) is a special type of B cell lymphoma, arising from germinal center B-cells. Morphological and immunohistochemical features of HL as well as the spatial distribution of malignant cells differ from other lymphoma and cancer types. Sophisticated protocols for i...
    Cited13Views2
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    A computer-based approach to describe the 13C NMR chemical shifts of alkanes by the generalized spectral moments of iterated line graphs
    Ernesto Estrada
    Computers & Chemistry（2000）
    A recently introduced strategy to quantitative structure–property relationship studies is used to model the sum of 13C NMR chemical shifts of alkanes. This graph theoretical approach is based on the spectral moments of the iterated line graph sequence (ILGS). The statistical qual...
    Cited22Views3
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    Gérard Vergoten,Christian Bailly
    Computational Biology and Chemistry（2023）
    N -glycosylation of eukaryotic proteins plays roles in protein folding, trafficking, and signal transduction. The biological influence of the process is well understood, whereas the pharmacological impact of protein N -glycosylation is not well under discerned. The role of N -gly...
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    Computational Method for Discovery of Biomarker Signatures from Large, Complex Data Sets
    Vladimir Makarov, Alex Gorlin
    Computational Biology and Chemistry（2018）
    We present an efficient method for identifying of reliable biomarker panels from large multivariate data sets that typically result from experiments that monitor changes in RNA, small molecule, or protein abundance. Our computational methodology is developed and validated on the ...
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    Pattern Formation in a Turing's Type Model with Minimal Reactional Complexity
    Y Almirantis
    Computers & Chemistry（2000）
    Turing's original reaction network is systematically studied, particularly in what concerns: (a) Its ability to produce patterns in a predictable way. (b) The feasibility of its concentration-independent sink term. Despite the widely accepted view that Turing's original model pre...
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    Intrinsic-overlapping Co-Expression Module Detection with Application to Alzheimer's Disease
    Hazel Nicolette Manners,Swarup Roy,Jugal K. Kalita
    Computational Biology and Chemistry（2018）
    Genes interact with each other and may cause perturbation in the molecular pathways leading to complex diseases. Often, instead of any single gene, a subset of genes interact, forming a network, to share common biological functions. Such a subnetwork is called a functional module...
    Cited15Views19
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    The Challenge of Annotating Protein Sequences: the Tale of Eight Domains of Unknown Function in Pfam
    Krysten Shipley,Kevin O'Connor,Nalin C. Goonesekere
    Computational Biology and Chemistry（2010）
    The Pfam database is an important tool in genome annotation, since it provides a collection of curated protein families. However, a subset of these families, known as domains of unknown function (DUFs), remains poorly characterized. We have related sequences from DUF404, DUF407, ...
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    Molly - A Language for Typesetting Molecular Structure Diagrams
    RT ING
    Computers & Chemistry（1991）
    MOLLY is a language for drawing 2-D molecular structure diagrams commonly seen in scientific journals and textbooks. Implemented as a PIC macro library, MOLLY is integrated with the TROFF family of typesetting software available for UNIX and MS-DOS operating systems. The language...
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    An Expert System for the Numerical Solution of the Radial Schrödinger Equation
    TE SIMOS, GV MITSOU
    MATHEMATICS AND COMPUTERS IN SIMULATION（1994）
    An expert system for the numerical integration of the phase shift problem of the one-dimensional Schrodinger equation is proposed in this paper.
    Cited6Views1
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    Phytoflavonoids As Alternative Therapeutic Effect for Melanoma: Integrative Network Pharmacology, Molecular Dynamics and Drug-Likeness Profiling for Lead Discovery
    Manoj Kumar Prajapati,Abhilasha Mittal, Pritipadma Panda
    Computational biology and chemistry（2025）
    Melanoma, an aggressive skin cancer, poses significant therapeutic challenges due to its resistance to conventional therapies and high metastatic potential. From this perspective, phytoflavonoids from different medicinal and aromatic plants gained attention due to their diverse m...
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    PrAS: Prediction of Amidation Sites Using Multiple Feature Extraction
    Tong Wang, Wei Zheng,Qiqige Wuyun,Zhenfeng Wu,Jishou Ruan,Gang Hu,Jianzhao Gao
    Computational Biology and Chemistry（2016）
    Amidation plays an important role in a variety of pathological processes and serious diseases like neural dysfunction and hypertension. However, identification of protein amidation sites through traditional experimental methods is time consuming and expensive. In this paper, we p...
    Cited15Views22
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    3D QSAR Pharmacophore Based Virtual Screening for Identification of Potential Inhibitors for CDC25B
    Ying Ma,Hong-Lian Li, Xiu-Bo Chen,Wen-Yan Jin,Hui Zhou,Run-Ling Wang
    Computational Biology and Chemistry（2018）
    Owing to its fundamental roles in cell cycle phases, the cell division cycle 25B (CDC25B) was broadly considered as potent clinical drug target for cancers. In this study, 3D QSAR pharmacophore models for CDC25B inhibitors were developed by the module of Hypogen. Three methods (c...
    Cited43Views10
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    Evolutionary Rate Variation and RNA Secondary Structure Prediction
    B Knudsen,ES Andersen,C Damgaard,J Kjems,J Gorodkin
    Computational Biology and Chemistry（2004）
    Predicting RNA secondary structure using evolutionary history can be carried out by using an alignment of related RNA sequences with conserved structure. Accurately determining evolutionary substitution rates for base pairs and single stranded nucleotides is a concern for methods...
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    The Potential of Natural Product Vs Neurodegenerative Disorders: in Silico Study of Artoflavanocoumarin As BACE-1 Inhibitor
    Nima Razzaghi-Asl, Adibe Karimi,Ahmad Ebadi
    COMPUTATIONAL BIOLOGY AND CHEMISTRY（2018）
    Increasing evidence suggests the beneficial impact of flavonoid-rich nutrition on normal cognitive function. It has been revealed that flavonoids can slow neurodegenerative processes in situations such as Alzheimer's disease (AD). The β-secretase (BACE-1) is one of the most studi...
    Cited12Views14
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    Graphics on ADM-3A CRT Terminals
    WE JONES,JS WASSON
    Computers & Chemistry（1979）
    A library of Fortran subroutines to manipulate the cursor of ADM-3A terminals has been implemented at a CDC (NOS) installation. It is useful for producing displays and low resolution graphics.
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    Homology Modelling and Molecular Docking Studies of Human Placental Cadherin Protein for Its Role in Teratogenic Effects of Anti-Epileptic Drugs
    Sakshi Piplani,Vandana Saini,Ravi Ranjan K. Niraj,Adya Pushp,Ajit Kumar
    Computational Biology and Chemistry（2015）
    Anti-epileptic drugs (AEDs) have high risk of teratogenic side effects, including neural tube defects while mother is on AEDs for her own prevention of convulsions during pregnancy. The present study investigated the interaction of major marketed AEDs and human placental (hp)-cad...
    Cited15Views4
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    Ab Initio Calculations on the Five-Membered Alumino-Silicate Framework Rings Model: Implications for Dissolution in Alkaline Solutions
    H Xu,JSJ Van Deventer
    Computers & Chemistry（2000）
    An ab initio restricted Hartree–Fock calculation utilising the standard 6-31G basis set was used to calculate total energies after PM3 calculations of energy-optimised geometries for the five-membered alumino-silicate framework rings cluster for a total of ten T sites. Calculatio...
    Cited50Views2
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    Promoter Analysis of Co-Regulated Genes in the Yeast Genome
    MQ Zhang
    Computers & chemistry（1999）
    The use of high density DNA arrays to monitor gene expression at a genome-wide scale constitutes a fundamental advance in biology. In particular, the expression pattern of all genes in Saccharomyces cerevisiae can be interrogated using microarray analysis where cDNAs are hybridiz...
    Cited92Views16
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