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Macelroy, R. D.

Publications and source records attributed to Macelroy, R. D..

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Interactive display of molecular models using a microcomputer system

A simple, microcomputer-based, interactive graphics display system has been developed for the presentation of perspective views of wire frame molecular models. The display system is based on a TERAK 8510a graphics computer system with a display unit consisting of microprocessor, television display and keyboard subsystems. The operating system includes a screen editor, file manager, PASCAL and BASIC compilers and command options for linking and executing programs. The graphics program, written in USCD PASCAL, involves the centering of the coordinate system, the transformation of centered model coordinates into homogeneous coordinates, the construction of a viewing transformation matrix to operate on the coordinates, clipping invisible points, perspective transformation and scaling to screen coordinates; commands available include ZOOM, ROTATE, RESET, and CHANGEVIEW. Data file structure was chosen to minimize the amount of disk storage space. Despite the inherent slowness of the system, its low cost and flexibility suggests general applicability.

Egan, J. T.↗
NASA NTRS1980

Nonbonded interactions in membrane active cyclic biopolymers. IV - Cation dependence

Interactions of valinomycin and form of its analogs in several conformations with the central ions Li(+), Na(+), K(+), Rb(+) and Cs(+) are investigated as part of a study of the specific preference of valinomycin for potassium and the mechanisms of carrier-mediated ion transport across membranes. Ion binding energies and conformational potential energies are calculated taking into account polarization energy formulas and repulsive energy between the central ion and the ligand atoms for conformations representing various stages in ion capture and release for each of the two ring chiralities of valinomycin and its analogs. Results allow the prediction of the chirality and conformation most likely to be observed for a given analog, and may be used to synthesize analogs with a desired rigidity or flexibility. The binding energies with the alkali metal cations are found to decrease with increasing ion size, and to be smaller than the corresponding ion hydration energies. It is pointed out that the observed potassium preference may be explainable in terms of differences between binding and hydration energies. Binding energies are also noted to depend on ligand conformation.

Radhakrishnan, R.↗
NASA NTRS1980

Modelling of DNA-protein recognition

Computer model-building procedures using stereochemical principles together with theoretical energy calculations appear to be, at this stage, the most promising route toward the elucidation of DNA-protein binding schemes and recognition principles. A review of models and bonding principles is conducted and approaches to modeling are considered, taking into account possible di-hydrogen-bonding schemes between a peptide and a base (or a base pair) of a double-stranded nucleic acid in the major groove, aspects of computer graphic modeling, and a search for isogeometric helices. The energetics of recognition complexes is discussed and several models for peptide DNA recognition are presented.

Rein, R.↗
NASA NTRS1979

The response of selected terrestrial organisms to the Martian environment - A modeling study

An energy balance model has been developed to investigate how the Martian atmospheric environment could influence a community of photosynthetic microorganisms with properties similar to those of a cyanophyte (blue-green algal mat) and a lichen. Surface moisture and soil nutrients are assumed to be available. The model was developed to approximate equatorial equinox conditions and includes parameters for solar and thermal radiation, convective and conductive energy transport, and evaporative cooling. Calculations include the diurnal variation of organism temperature and transpiration and photosynthetic rates. The influences of different wind speeds and organism size and resistivity are also studied. The temperature of organisms in mats less than a few millimeters thick will not differ from the ground temperature by more than 10 K. Water loss is actually retarded at higher wind speeds, since the organism temperature is lowered, thus reducing the saturation vapor pressure. Typical photosynthetic rates lead to the production of 1 millionth to 100 billionths mole O2 per sq cm/day.

Kuhn, W. R.↗
NASA NTRS1978

Space ecosynthesis: An approach to the design of closed ecosystems for use in space

The use of closed ecological systems for the regeneration of wastes, air, and water is discussed. It is concluded that such systems, if they are to be used for the support of humans in space, will require extensive mechanical and physico-chemical support. The reason for this is that the buffering capacity available in small systems is inadequate, and that natural biological and physical regulatory mechanisms rapidly become inoperative. It is proposed that mathematical models of the dynamics of a closed ecological system may provide the best means of studying the initial problems of ecosystem closure. A conceptual and mathematical model of a closed ecosystem is described which treats the biological components as a farm, calculates the rates of flow of elements through the system by mass-balance techniques and control theory postulates, and can evaluate the requirements for mechanical buffering activities. It is suggested that study of the closure of ecosystems can significantly aid in the establishment of general principles of ecological systems.

Macelroy, R. D.↗
NASA NTRS1978

Computer display and manipulation of biological molecules

This paper describes a computer model that was designed to investigate the conformation of molecules, macromolecules and subsequent complexes. Utilizing an advanced 3-D dynamic computer display system, the model is sufficiently versatile to accommodate a large variety of molecular input and to generate data for multiple purposes such as visual representation of conformational changes, and calculation of conformation and interaction energy. Molecules can be built on the basis of several levels of information. These include the specification of atomic coordinates and connectivities and the grouping of building blocks and duplicated substructures using symmetry rules found in crystals and polymers such as proteins and nucleic acids. Called AIMS (Ames Interactive Molecular modeling System), the model is now being used to study pre-biotic molecular evolution toward life.

Coeckelenbergh, Y.↗
NASA NTRS1978

Ames interactive molecular model building system - A 3-D computer modelling system applied to the study of the origin of life

The investigation of specific interactions among biological molecules must take into consideration the stereochemistry of the structures. Thus, models of the molecules are essential for describing the spatial organization of potentially interacting groups, and estimations of conformation are required for a description of spatial organization. Both the function of visualizing molecules, and that of estimating conformation through calculations of energy, are part of the molecular modeling system described in the present paper. The potential uses of the system in investigating some aspects of the origin of life rest on the assumption that translation of conformation from genetic elements to catalytic elements would have been required for the development of the first replicating systems subject to the process of biological evolution.

Coeckelenbergh, Y.↗
NASA NTRS1977

Simulation and display of macromolecular complexes

In association with an investigation of the interaction of proteins with DNA and RNA, an interactive computer program for building, manipulating, and displaying macromolecular complexes has been designed. The system provides perspective, planar, and stereoscopic views on the computer terminal display, as well as views for standard and nonstandard observer locations. The molecule or its parts may be rotated and/or translated in any direction; bond connections may be added or removed by the viewer. Molecular fragments may be juxtaposed in such a way that given bonds are aligned, and given planes and points coincide. Another subroutine provides for the duplication of a given unit such as a DNA or amino-acid base.

Nir, S.↗
NASA NTRS1977

Speculations on the consequences to biology of space shuttle-associated increases in global UV-B radiation

Various aspects of the impact of ozone depletion on the biosphere are assessed and discussed. Speculations on the factors which determine the extent and nature of biological damage due to an increased flux of ultra violet light are presented. It is concluded that a complete assessment must consider both direct effects (organisms) as well as indirect effects (ecosystems). The role of computer simulation of ecosystem models as a predictive tool is examined.

Averner, M. M.↗
NASA NTRS1976

Atmospheric engineering of Mars

The feasibility of creating a breathable atmosphere on Mars was studied. Assuming that indigenous life is absent, and that human habitation will prove economically justifiable, several methods of introducing oxygen were considered. On the basis of energy requirements, photosynthetic oxygen production appears to be reasonable, assuming that the amounts of water, carbon dioxide, and mineral nutrients available on the Martian surface would be adequate for the growth of photosynthetic microorganisms. However, optimum rates of O2 formation could occur only after a significant increase in average temperature and in atmospheric mass. The generation of a runaway greenhouse/advective effect was considered. However, neither the energy requirement nor the time constant for initiation could be calculated. There appear to be no insuperable obstacles to the conversion of the Martian atmosphere to one containing oxygen, but the conversion would require many thousands of years.

Macelroy, R. D.↗
NASA NTRS1976

On the habitability of Mars: An approach to planetary ecosynthesis

The possibility of utilizing Mars as a habitat for terrestrial life, including man, is examined. Available data, assumptions, and speculations on the climate, physical state, and chemical inventory of Mars are reviewed and compared with the known requirements and environmental limits of terrestrial life. No fundamental, insuperable limitation of the ability of Mars to support a terrestrial ecology is identified. The lack of an oxygen-containing atmosphere would prevent the unaided habitation of Mars by man. The present strong ultraviolet surface irradiation is an additional major barrier. The creation of an adequate oxygen and ozone-containing atmosphere on Mars may be feasible through the use of photosynthetic organisms. The time needed to generate such an atmosphere, however, might be several millions of years. This period might be drastically reduced by the synthesis of novel, Mars-adapted, oxygen producing photosynthetic strains by techniques of genetic engineering, and modifying the present Martian climate by melting of the Martian polar caps and concomitant advective and greenhouse heating effects.

Averner, M. M.↗
NASA NTRS1976

Life on the second sun

The possibility of thermophilic life on Jupiter is considered. A speculative toruslike atmospheric biosphere is described, the environment within this 'biotorus' is discussed, and environmental niches available to thermophilic bacteria are considered. Effects of temperature on such organisms are examined along with the origins and evolutionary antecedents of thermophiles. It is concluded that the probability of life in the atmosphere of Jupiter, Saturn, or Uranus would appear to be low.

Macelroy, R. D.↗
NASA NTRS1976

Biology on the outer planets

A brief review is given of information on the structure and composition of the outer planets and the organic reactions that may be occurring on them. The possibility of life arising or surviving in the atmospheres of these planets is considered, and the problem of contamination during future unmanned missions is assessed. Atmospheric models or available atmospheric data are reviewed for Jupiter, Saturn, Uranus, Neptune, Pluto, the Galilean satellites, and Titan. The presence of biologically interesting gases on Jupiter and Saturn is discussed, requirements for life on Jupiter are summarized, and possible sources of biological energy are examined. Proposals are made for protecting these planets and satellites from biological contamination by spacecraftborne terrestrial organisms.

Young, R. S.↗