초록 ▼

1) 분자세계의 기하학문제를 위한 통합된 계산 패러다임인 분자기하학(Molecular Geometry MG)이론을 정립하고 바이오나 신소재 등 분자의 구조문제를 모델링하는 새로운 체계적인 방법론을 제시함.

2) MG이론을 구현하여 응용문제에 독립적인 분자기하운영체제(MG Operating System MGOS) 소프트웨어 라이브러리를 개발함. MGOS의 개발과정에서 3D 구의 Voronoi diagram에 대한 다음 세 가지 중요한 계산알고리듬을 개발함 (Robust/Dynamic/Big model Voronoi dia

1) 분자세계의 기하학문제를 위한 통합된 계산 패러다임인 분자기하학(Molecular Geometry MG)이론을 정립하고 바이오나 신소재 등 분자의 구조문제를 모델링하는 새로운 체계적인 방법론을 제시함.

2) MG이론을 구현하여 응용문제에 독립적인 분자기하운영체제(MG Operating System MGOS) 소프트웨어 라이브러리를 개발함. MGOS의 개발과정에서 3D 구의 Voronoi diagram에 대한 다음 세 가지 중요한 계산알고리듬을 개발함 (Robust/Dynamic/Big model Voronoi diagram).

3) MGOS를 이용하여 세 가지 중요한 응용문제를 푸는 프로토타입 프로그램을 개발하여 MG 접근법을 검증함. 단백질구조설계(검증 1), 3D 프린팅용 제품설계(검증 2) 및 군집드론을 위한 충돌 없는 비행경로계산(검증 3).

(출처 : 보고서 요약서 3p)

Abstract ▼

□ Purpose
The proposed research will present a unified computational framework of theory called Molecular Geometry (MG) and develop its computational tool MG Operating System (MGOS) to solve the molecular geometry problems accurately and efficiently.
With MG/MGOS, researchers can focus more on

□ Purpose
The proposed research will present a unified computational framework of theory called Molecular Geometry (MG) and develop its computational tool MG Operating System (MGOS) to solve the molecular geometry problems accurately and efficiently.
With MG/MGOS, researchers can focus more on their own research problems. In addition, in an effort to prove the effectiveness of the proposed idea, this research will solve two important application problems.

□ contents
1) MG: A study to transform molecular structure problems to the corresponding geometry problem among spheres. First, we represent each atom or each group of atoms as a sphere and model the molecular structure problem as a geometry problem among these spheres. Second, we develop computational geometry algorithms to solve the geometry problem accurately, efficiently, and robustly.

2) MGOS: A study to develop an application-neutral library MGOS. We develop MGOS as an efficient and convenient library to facilitate the needs from diverse users to embed in application programs. Two key issues are as follows: First, accurate and efficient computation based on the Voronoi diagram of 3D spheres; Second, software engineering approach to the design of library architecture for the uses of diverse applications.

3) VALIDATION: In an effort to validate the proposed research, we develop application programs for two important design optimization problems: First, the optimal design of protein structure (VALID 1); Second, the optimal design of mechanical product to be manufactured by 3D printers by object hollowing to minimize the amount of printing material (VALID 2).

□ Developement results
1) MG: A new framework of systematic theory for modeling molecular structure problems in the disciplines of biology, material science, etc.

2) An application-neutral MGOS library to solve molecular geometry problems. The algorithms for three important unsolved problems for the Voronoi diagram of 3D spheres will also be developed: Robust algorithm, dynamic algorithm, and big model algorithm.

3) VALIDATION: Application programs for both VALID 1 AND 2. Each of these programs will help many users in life science and mechanical engineering.

□ Expected Contribution
This research will contribute to the design of new substances in life science, material science, etc. by accelerating to find new phenomena and solve their computational problems. Reflecting current popularity of 3D printing, the optimal design program for VALID 2 will be particularly frequently used by mechanical engineers. The MG/MGOS can also be used in many other disciplines: E.g. satellite collision prediction in earth orbits, earthquake early-warning systems, optimization of unmanned autonomous aerial/underwater vehicle flight paths, wireless sensor network operation, development of next generation MD with a hybrid solvation model, cell simulation, etc. MG/MGOS will be a role-model of new discipline established in Korea.

(출처 : SUMMARY 5p)

목차 Contents

• 표지 ... 1
• 제 출 문 ... 2
• 보고서 요약서 ... 3
• 국문요약문 ... 4
• SUMMARY ... 5
• 목차 ... 6
• 1. 연구개발 목표 및 내용 ... 7
• 가. 최종목표 ... 7
• 나. 단계목표(당초목표 및 수정․보완 목표) ... 8
• 다. 당초 목표의 수정․보완(중요 연구변경) 사유 ... 9
• 라. 1 단계 연차별 연구목표 및 내용 ... 10
• 2. 연구 추진전략 및 방법 ... 11
• 2-1. 1단계 1차년도 추진전략 및 방법 ... 11
• 2-2. 1단계 2차년도 추진전략 및 방법 ... 26
• 2-3. 1단계 3차년도 추진전략 및 방법 ... 48
• 3. 주요 연구개발결과 ... 75
• 가. 계획대비 달성도 ... 75
• 나. 대표적 연구업적 ... 78
• 다. 현 단계 달성된 연구결과의 세계적 연구 위상 ... 79
• 라. 기타 계획하지 않은 연구성과 ... 79
• 마. 연구역량 향상 정도 ... 80
• 바. 세계적 연구리더로서 연구책임자의 성장 정도 ... 80
• 4. 연구수행에 따른 문제점 및 개선방향 ... 80
• 5. 연구개발성과 현황 ... 81
• 6. 국가과학기술종합정보시스템에 등록한 연구시설․장비 현황 ... 90
• 7. 기타사항 ... 90
• 끝페이지 ... 91