Towards a cheminformatic design for quantum mechanical enzyme models: the case of catechol-O-methyltransferase

The efficiency, accuracy, and replicability of enzyme simulations is often hampered by ad hoc model design. To address this problem, we have developed the Residue Interaction Network ResidUe Selector (RINRUS) toolkit. RINRUS utilizes residue contact networks to automate construction of rational quantum mechanical cluster models. This work examines this problem by computing the reaction kinetics and thermodynamics for 508 models of the active site of catechol-o-methyltransferase, an enzyme which catalyzes the methyl transfer from S-adenosyl methionine cofactor to catechol substrates. Our results demonstrate using RINRUS to rationally design small and accurate active site models.<br>

Towards a cheminformatic design for quantum mechanical enzyme models: the case of catechol-O-methyltransferase

The efficiency, accuracy, and replicability of enzyme simulations is often hampered by ad hoc model design. To address this problem, we have developed the Residue Interaction Network ResidUe Selector (RINRUS) toolkit. RINRUS utilizes residue contact networks to automate construction of rational quantum mechanical cluster models. This work examines this problem by computing the reaction kinetics and thermodynamics for 508 models of the active site of catechol-o-methyltransferase, an enzyme which catalyzes the methyl transfer from S-adenosyl methionine cofactor to catechol substrates. Our results demonstrate using RINRUS to rationally design small and accurate active site models.<br>

Rational, Reproducible, and Rigorous Computational Enzymology: The Case of Catechol-O-Methyltransferase

The efficiency, accuracy, and replicability of enzyme simulations is often hampered by ad hoc model design. To address this problem, we have developed the Residue Interaction Network ResidUe Selector (RINRUS) toolkit. RINRUS utilizes residue contact networks to automate construction of rational quantum mechanical cluster models. This work examines this problem by computing the reaction kinetics and thermodynamics for 508 models of the active site of catechol-o-methyltransferase, an enzyme which catalyzes the methyl transfer from S-adenosyl methionine cofactor to catechol substrates. Our results demonstrate using RINRUS to rationally design small and accurate active site models.<br>

Automating construction manufacturing procedures using BIM digital objects (BDOs)

Purpose This paper aims to present a novel proof-of-concept framework for implementing building information modeling (BIM) Digital Objects (BDO) to automate construction product manufacturers’ processes and augment lean manufacturing. Design/methodology/approach A mixed interpretivist and post-positivist epistemological lens is adopted to pursue the proof-of-concept’s development. From an operational perspective, a synthesis of literature using interpretivism provides the foundation for deductive research inquiry implemented within a case study approach. Within the case study, participatory action research (PAR) is implemented to test the proof of concept via three “waterfall” research phases, namely, literature diagnosis and BIM package selection, BDO development and validation and evaluation. Findings The findings illustrate that a BDO (which represents the digital twin of manufacturing products) can augment and drive automation processes and workflows for construction product manufacturers within a contractor’s supply chain. The developed framework illustrates the benefits of a BDO, by reducing the number of manufacturing processes to effectively eliminate early errors in the model, generates financial savings and reduces material wastage. Originality/value This research provides a seminal case study that implements BDO to automate construction product manufacturing processes and demonstrates the utilisation of BDO at an operational (vis-à-vis theoretical) level. Future research is proposed to implement a longitudinal approach to measure and report upon the success (or otherwise) of the proof of concept when implemented on fabrications and shop floor procedures.

A conceptual framework for utilising BIM digital objects (BDO) in manufacturing design and production

PurposeConstruction manufacturers predominantly rely upon antiquated manual design and production processes and procedures because they lack technical skills needed to automate working practices. This paper aims to automate manufacturing processes by optimising the utilisation of BIM digital objects (BDO) via the development of a conceptual model. Concomitant objectives seek to reduce design errors; eliminate unnecessary costs; automate the generation of quantity bills; and maximise productivity performance.Design/methodology/approachAn inductive approach was adopted through a post positivist epistemological lens set within the context of a case study of a small- and medium-sized enterprise. From an operational perspective, both qualitative and quantitative data were collected and analysed via a novel four-phase waterfall design, namely, literature diagnosis; recording contemporary practice; mapping manufacturing workflow and procedures; and evaluation and proof of concept development.FindingsThe work illustrates that BDO enhances manufacturing workflow, reduces product manufacturing lead time and augments quality assurance throughout the whole life cycle of a manufactured product. The conceptual model developed provides a pragmatic and comprehensive solution to automate construction manufacturing procedures and to improve the facilitation of information exchanged between all stakeholders involved.Originality/valueThis study presents the first comprehensive case study of BDO application within a manufacturing context. Future research is however, needed to test and validate the conceptual model presented in practice. In doing so, the model can be further refined using practitioner input and real-life manufacturing processes and procedures.

BIM technologies’ effect on transformation of a property life cycle

Property life cycle management is exposed to greater changes under impact of new BIM technologies and increasing demand for environmental approach. Many new technologies which BIM comprises, such as laser scanning, augmented reality, automate construction, distant access, renewable energy sources, affect management issues of project management leading to higher efficiency and environment protection via using greater cost predictability, improved schedule, optimized design, better coordination, and reduced energy and water consumption. Property life cycle management using BIM methods has priority over traditional management approach at each project stage, which generally leads to the extension of the life cycle and the construction of buildings with more environmentally friendly characteristics. The BIM management process affects all project parties. The article offers a special table which indicates changes for each participant: investor, developer, bank, designer, construction contractor, broker, tenant, project team, and re-conception team. Despite some controversial issues, like high costs and advanced skills of project participants, BIM management will be used by more developers, bringing economical and environmental efficiency for prolonged property life cycle.