Latest Articles of Molecular Systems Design & Engineering


Identifying Peptide Sequences that Can Control the Assembly of Gold Nanostructures 10.1039/C7ME00091J 2018-04-11 This study is about how peptide sequences can control the assembly and growth of gold nanomaterials. Two cysteine-containing sequences, YYCYY and glutathione (GSH), have been newly identified as assembly motifs to control the resulting two-dimensional (2D) mo...
C2 adsorption in zeolites: in silico screening and sensitivity to molecular models 10.1039/C8ME00004B 2018-04-03 Efficient separation of ethane and ethylene has been a long-standing challenge for the chemical industry. In this study, we use molecular modeling to identify zeolite and zeotype frameworks that have the potential to be the next-generation solution for the se...
Deciphering molecular interaction of binaphthyl compounds with Penicillium expansum lipase: enantioselectivity and reactivity prediction for lipase 10.1039/C7ME00120G 2018-03-23 The determination of the dominant factor for the enantioselectivity and reactivity of lipase-catalyzed reactions of binaphthyl compounds is of wide concern. To understand the stereo-dependent behavior of 2,2-binaphthyl compounds towards lipase, we established...
A molecular switch that enhances productivity of bioprocesses for heterologous metabolite production 10.1039/C8ME00013A 2018-03-21 Metabolic engineering is the cornerstone of microbial syntheses of value-added, heterologous metabolites, and its toolbox has been extensively employed for maximizing the biosynthetic yields of heterologous molecules. However, there are fewer examples of appl...
COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS 10.1039/C7ME00125H 2018-03-16 Molecules are often the key for energetically and economically efficient processes and thus need to be carefully selected. The simultaneous optimization of molecules and processes is addressed by computer-aided molecular and process design (CAMPD). Thereby, t...
Tuning the molecular weight distribution from atom transfer radical polymerization using deep reinforcement learning 10.1039/C7ME00131B 2018-03-01 We devise a novel technique to control the shape of polymer molecular weight distributions (MWDs) in atom transfer radical polymerization (ATRP). This technique makes use of recent advances in both simulation-based, model-free reinforcement learning (RL) and ...
Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations 10.1039/C7ME00096K 2018-02-20 Continuous manufacturing is widely used for the production of commodity products. Currently, it is attracting increasing interest from the pharmaceutical industry and regulatory agencies as a means to provide a consistent supply of medicines. Crystallisation ...
Classification of spatially resolved molecular fingerprints for machine learning applications and development of a codebase for their implementation 10.1039/C8ME00003D 2018-02-20 Direct mapping between material structures and properties for various classes of materials is often the ultimate goal of materials researchers. Recent progress in the field of machine learning has created a unique path to develop such mappings based on empiri...
Enriched optimization of molecular properties under constraints: an electrochromic example 10.1039/C7ME00126F 2018-02-16 We present a deterministic optimization procedure of molecular properties that ensures diverse coverage of the given chemical compound search space. Diversity is ensured by enriching the set of computed molecules by candidates which maximize the distance to t...
Water dissolution in ionic liquids between charged surfaces: effects of electric polarization and electrostatic correlation 10.1039/C7ME00119C 2018-02-14 Water dissolved in ionic liquids garners particular attention in electrochemistry, as represented by the case where water molecules cannot be completely removed from ionic liquids. Nevertheless, the effects of such polarizable polar molecules on the energy ef...

Identifying Peptide Sequences that Can Control the Assembly of Gold Nanostructures

10.1039/C7ME00091J

2018-04-11

This study is about how peptide sequences can control the assembly and growth of gold nanomaterials. Two cysteine-containing sequences, YYCYY and glutathione (GSH), have been newly identified as assembly motifs to control the resulting two-dimensional (2D) mo...

C2 adsorption in zeolites: in silico screening and sensitivity to molecular models

10.1039/C8ME00004B

2018-04-03

Efficient separation of ethane and ethylene has been a long-standing challenge for the chemical industry. In this study, we use molecular modeling to identify zeolite and zeotype frameworks that have the potential to be the next-generation solution for the se...

Deciphering molecular interaction of binaphthyl compounds with Penicillium expansum lipase: enantioselectivity and reactivity prediction for lipase

10.1039/C7ME00120G

2018-03-23

The determination of the dominant factor for the enantioselectivity and reactivity of lipase-catalyzed reactions of binaphthyl compounds is of wide concern. To understand the stereo-dependent behavior of 2,2-binaphthyl compounds towards lipase, we established...

A molecular switch that enhances productivity of bioprocesses for heterologous metabolite production

10.1039/C8ME00013A

2018-03-21

Metabolic engineering is the cornerstone of microbial syntheses of value-added, heterologous metabolites, and its toolbox has been extensively employed for maximizing the biosynthetic yields of heterologous molecules. However, there are fewer examples of appl...

COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS

10.1039/C7ME00125H

2018-03-16

Molecules are often the key for energetically and economically efficient processes and thus need to be carefully selected. The simultaneous optimization of molecules and processes is addressed by computer-aided molecular and process design (CAMPD). Thereby, t...

Tuning the molecular weight distribution from atom transfer radical polymerization using deep reinforcement learning

10.1039/C7ME00131B

2018-03-01

We devise a novel technique to control the shape of polymer molecular weight distributions (MWDs) in atom transfer radical polymerization (ATRP). This technique makes use of recent advances in both simulation-based, model-free reinforcement learning (RL) and ...

Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations

10.1039/C7ME00096K

2018-02-20

Continuous manufacturing is widely used for the production of commodity products. Currently, it is attracting increasing interest from the pharmaceutical industry and regulatory agencies as a means to provide a consistent supply of medicines. Crystallisation ...

Classification of spatially resolved molecular fingerprints for machine learning applications and development of a codebase for their implementation

10.1039/C8ME00003D

2018-02-20

Direct mapping between material structures and properties for various classes of materials is often the ultimate goal of materials researchers. Recent progress in the field of machine learning has created a unique path to develop such mappings based on empiri...

Enriched optimization of molecular properties under constraints: an electrochromic example

10.1039/C7ME00126F

2018-02-16

We present a deterministic optimization procedure of molecular properties that ensures diverse coverage of the given chemical compound search space. Diversity is ensured by enriching the set of computed molecules by candidates which maximize the distance to t...

Water dissolution in ionic liquids between charged surfaces: effects of electric polarization and electrostatic correlation

10.1039/C7ME00119C

2018-02-14

Water dissolved in ionic liquids garners particular attention in electrochemistry, as represented by the case where water molecules cannot be completely removed from ionic liquids. Nevertheless, the effects of such polarizable polar molecules on the energy ef...